CID 15958984

Schembl12229973

Structural Information

Molecular Formula
C23H21ClN3O3P
SMILES
CC1=CC(=CC=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4)OC
InChI
InChI=1S/C23H21ClN3O3P/c1-15-4-3-5-18(12-15)31(29,30-2)22-19-13-17(24)6-7-20(19)27-21(22)23(28)26-14-16-8-10-25-11-9-16/h3-13,27H,14H2,1-2H3,(H,26,28)
InChIKey
MAFOAFCNMLYJCA-UHFFFAOYSA-N
Compound name
5-chloro-3-[methoxy-(3-methylphenyl)phosphoryl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

453.1009 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.10818 207.2
[M+Na]+ 476.09012 215.0
[M-H]- 452.09362 213.5
[M+NH4]+ 471.13472 216.0
[M+K]+ 492.06406 208.0
[M+H-H2O]+ 436.09816 194.8
[M+HCOO]- 498.09910 226.7
[M+CH3COO]- 512.11475 230.3
[M+Na-2H]- 474.07557 206.8
[M]+ 453.10035 211.9
[M]- 453.10145 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe