PubChemLite - 5-chloro-3-[(3,5-dimethylphenyl)-methoxy-phosphoryl]-n-[(2,3,6-trifluorophenyl)methyl]-1h-indole-2-carboxamide (C25H21ClF3N2O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=C(C=CC(=C4F)F)F)OC)C

InChI

InChI=1S/C25H21ClF3N2O3P/c1-13-8-14(2)10-16(9-13)35(33,34-3)24-17-11-15(26)4-7-21(17)31-23(24)25(32)30-12-18-19(27)5-6-20(28)22(18)29/h4-11,31H,12H2,1-3H3,(H,30,32)

InChIKey

DTAKHOQXNZIFQR-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(2,3,6-trifluorophenyl)methyl]-1H-indole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.10028	222.4
[M+Na]+	543.08222	233.2
[M-H]-	519.08572	227.1
[M+NH4]+	538.12682	230.9
[M+K]+	559.05616	224.9
[M+H-H2O]+	503.09026	208.7
[M+HCOO]-	565.09120	239.4
[M+CH3COO]-	579.10685	246.3
[M+Na-2H]-	541.06767	216.6
[M]+	520.09245	226.3
[M]-	520.09355	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10028

222.4

[M+Na]+

543.08222

233.2

[M-H]-

519.08572

227.1

[M+NH4]+

538.12682

230.9

[M+K]+

559.05616

224.9

[M+H-H2O]+

503.09026

208.7

[M+HCOO]-

565.09120

239.4

[M+CH3COO]-

579.10685

246.3

[M+Na-2H]-

541.06767

216.6

[M]+

520.09245

226.3

[M]-

520.09355

226.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-chloro-3-[(3,5-dimethylphenyl)-methoxy-phosphoryl]-n-[(2,3,6-trifluorophenyl)methyl]-1h-indole-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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