CID 16072853

Chembl381183

Structural Information

Molecular Formula
C18H17ClN2O2S
SMILES
CC1=CC(=CC=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCCO
InChI
InChI=1S/C18H17ClN2O2S/c1-11-3-2-4-13(9-11)24-17-14-10-12(19)5-6-15(14)21-16(17)18(23)20-7-8-22/h2-6,9-10,21-22H,7-8H2,1H3,(H,20,23)
InChIKey
VJYOOIUERKOETB-UHFFFAOYSA-N
Compound name
5-chloro-N-(2-hydroxyethyl)-3-(3-methylphenyl)sulfanyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

360.06992 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07720 181.1
[M+Na]+ 383.05914 191.1
[M-H]- 359.06264 185.8
[M+NH4]+ 378.10374 195.8
[M+K]+ 399.03308 182.7
[M+H-H2O]+ 343.06718 175.0
[M+HCOO]- 405.06812 192.9
[M+CH3COO]- 419.08377 191.5
[M+Na-2H]- 381.04459 181.6
[M]+ 360.06937 186.6
[M]- 360.07047 186.6
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

No patent data available for this compound.