CID 15958986

Schembl12230029

Structural Information

Molecular Formula
C22H18ClFN3O3P
SMILES
COP(=O)(C1=CC=CC(=C1)F)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4
InChI
InChI=1S/C22H18ClFN3O3P/c1-30-31(29,17-4-2-3-16(24)12-17)21-18-11-15(23)5-6-19(18)27-20(21)22(28)26-13-14-7-9-25-10-8-14/h2-12,27H,13H2,1H3,(H,26,28)
InChIKey
DFKJQKODGWUZQT-UHFFFAOYSA-N
Compound name
5-chloro-3-[(3-fluorophenyl)-methoxyphosphoryl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

457.07584 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.08312 205.0
[M+Na]+ 480.06506 213.3
[M-H]- 456.06856 210.1
[M+NH4]+ 475.10966 213.5
[M+K]+ 496.03900 205.9
[M+H-H2O]+ 440.07310 191.8
[M+HCOO]- 502.07404 223.8
[M+CH3COO]- 516.08969 230.0
[M+Na-2H]- 478.05051 204.5
[M]+ 457.07529 208.4
[M]- 457.07639 208.4
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