PubChemLite - Schembl12230042 (C25H23Cl2N2O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=CC=C4Cl)OC)C

InChI

InChI=1S/C25H23Cl2N2O3P/c1-15-10-16(2)12-19(11-15)33(31,32-3)24-20-13-18(26)8-9-22(20)29-23(24)25(30)28-14-17-6-4-5-7-21(17)27/h4-13,29H,14H2,1-3H3,(H,28,30)

InChIKey

QKKLXANIJZKUMI-UHFFFAOYSA-N

Compound name

5-chloro-N-[(2-chlorophenyl)methyl]-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-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]+	501.08962	218.2
[M+Na]+	523.07156	227.6
[M-H]-	499.07506	225.6
[M+NH4]+	518.11616	227.8
[M+K]+	539.04550	219.6
[M+H-H2O]+	483.07960	207.4
[M+HCOO]-	545.08054	233.3
[M+CH3COO]-	559.09619	239.6
[M+Na-2H]-	521.05701	214.8
[M]+	500.08179	225.7
[M]-	500.08289	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.08962

218.2

[M+Na]+

523.07156

227.6

[M-H]-

499.07506

225.6

[M+NH4]+

518.11616

227.8

[M+K]+

539.04550

219.6

[M+H-H2O]+

483.07960

207.4

[M+HCOO]-

545.08054

233.3

[M+CH3COO]-

559.09619

239.6

[M+Na-2H]-

521.05701

214.8

[M]+

500.08179

225.7

[M]-

500.08289

225.7

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

Schembl12230042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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