CID 15958957

Chembl1650746

Structural Information

Molecular Formula
C16H14ClN2O2PS
SMILES
COP(=S)(C1=CC=CC=C1)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N
InChI
InChI=1S/C16H14ClN2O2PS/c1-21-22(23,11-5-3-2-4-6-11)15-12-9-10(17)7-8-13(12)19-14(15)16(18)20/h2-9,19H,1H3,(H2,18,20)
InChIKey
KFTSPQMRYGKDIU-UHFFFAOYSA-N
Compound name
5-chloro-3-[methoxy(phenyl)phosphinothioyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

364.0202 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.02748 178.9
[M+Na]+ 387.00942 188.8
[M-H]- 363.01292 183.6
[M+NH4]+ 382.05402 194.0
[M+K]+ 402.98336 181.7
[M+H-H2O]+ 347.01746 170.5
[M+HCOO]- 409.01840 196.2
[M+CH3COO]- 423.03405 211.1
[M+Na-2H]- 384.99487 177.7
[M]+ 364.01965 183.4
[M]- 364.02075 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe