CID 15959015

Schembl12230166

Structural Information

Molecular Formula
C18H13ClF2N3O3P
SMILES
COP(=O)(C1=CC(=CC(=C1)F)F)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC#N
InChI
InChI=1S/C18H13ClF2N3O3P/c1-27-28(26,13-8-11(20)7-12(21)9-13)17-14-6-10(19)2-3-15(14)24-16(17)18(25)23-5-4-22/h2-3,6-9,24H,5H2,1H3,(H,23,25)
InChIKey
GGIGBTYHUPZBKC-UHFFFAOYSA-N
Compound name
5-chloro-N-(cyanomethyl)-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

423.03513 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.04241 192.6
[M+Na]+ 446.02435 204.6
[M-H]- 422.02785 193.4
[M+NH4]+ 441.06895 203.2
[M+K]+ 461.99829 196.2
[M+H-H2O]+ 406.03239 175.3
[M+HCOO]- 468.03333 208.6
[M+CH3COO]- 482.04898 232.2
[M+Na-2H]- 444.00980 190.8
[M]+ 423.03458 190.5
[M]- 423.03568 190.5
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