CID 454853

3-(benzenesulfinyl)-5-chloro-1h-indole-2-carboxamide

Structural Information

Molecular Formula
C15H11ClN2O2S
SMILES
C1=CC=C(C=C1)S(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N
InChI
InChI=1S/C15H11ClN2O2S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)21(20)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)
InChIKey
KFQBSPAPUUVFBQ-UHFFFAOYSA-N
Compound name
3-(benzenesulfinyl)-5-chloro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

318.02298 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03026 168.3
[M+Na]+ 341.01220 179.1
[M-H]- 317.01570 174.2
[M+NH4]+ 336.05680 184.7
[M+K]+ 356.98614 171.8
[M+H-H2O]+ 301.02024 162.6
[M+HCOO]- 363.02118 181.2
[M+CH3COO]- 377.03683 180.0
[M+Na-2H]- 338.99765 169.2
[M]+ 318.02243 172.1
[M]- 318.02353 172.1
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