PubChemLite - Schembl12229979 (C25H23BrClN2O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=C(C=C4)Br)OC)C

InChI

InChI=1S/C25H23BrClN2O3P/c1-15-10-16(2)12-20(11-15)33(31,32-3)24-21-13-19(27)8-9-22(21)29-23(24)25(30)28-14-17-4-6-18(26)7-5-17/h4-13,29H,14H2,1-3H3,(H,28,30)

InChIKey

YSPDTYFIILEMFS-UHFFFAOYSA-N

Compound name

N-[(4-bromophenyl)methyl]-5-chloro-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]+	545.03908	230.7
[M+Na]+	567.02102	241.6
[M-H]-	543.02452	240.6
[M+NH4]+	562.06562	241.7
[M+K]+	582.99496	227.3
[M+H-H2O]+	527.02906	225.6
[M+HCOO]-	589.03000	247.8
[M+CH3COO]-	603.04565	242.0
[M+Na-2H]-	565.00647	227.9
[M]+	544.03125	254.1
[M]-	544.03235	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.03908

230.7

[M+Na]+

567.02102

241.6

[M-H]-

543.02452

240.6

[M+NH4]+

562.06562

241.7

[M+K]+

582.99496

227.3

[M+H-H2O]+

527.02906

225.6

[M+HCOO]-

589.03000

247.8

[M+CH3COO]-

603.04565

242.0

[M+Na-2H]-

565.00647

227.9

[M]+

544.03125

254.1

[M]-

544.03235

254.1

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

Schembl12229979

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe