PubChemLite - Schembl12230101 (C23H22ClN4O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=NC=[N+](C=C4)[O-])OC)C

InChI

InChI=1S/C23H22ClN4O4P/c1-14-8-15(2)10-18(9-14)33(31,32-3)22-19-11-16(24)4-5-20(19)27-21(22)23(29)25-12-17-6-7-28(30)13-26-17/h4-11,13,27H,12H2,1-3H3,(H,25,29)

InChIKey

QNLBFVIVHFJVOD-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyrimidin-1-ium-4-yl)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]+	485.11400	214.2
[M+Na]+	507.09594	221.0
[M-H]-	483.09944	218.6
[M+NH4]+	502.14054	219.3
[M+K]+	523.06988	209.6
[M+H-H2O]+	467.10398	206.0
[M+HCOO]-	529.10492	231.0
[M+CH3COO]-	543.12057	227.0
[M+Na-2H]-	505.08139	216.1
[M]+	484.10617	216.8
[M]-	484.10727	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.11400

214.2

[M+Na]+

507.09594

221.0

[M-H]-

483.09944

218.6

[M+NH4]+

502.14054

219.3

[M+K]+

523.06988

209.6

[M+H-H2O]+

467.10398

206.0

[M+HCOO]-

529.10492

231.0

[M+CH3COO]-

543.12057

227.0

[M+Na-2H]-

505.08139

216.1

[M]+

484.10617

216.8

[M]-

484.10727

216.8

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

Schembl12230101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe