CID 468762

Chembl180330

Structural Information

Molecular Formula
C17H15ClN2O2S
SMILES
C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCCO
InChI
InChI=1S/C17H15ClN2O2S/c18-11-6-7-14-13(10-11)16(23-12-4-2-1-3-5-12)15(20-14)17(22)19-8-9-21/h1-7,10,20-21H,8-9H2,(H,19,22)
InChIKey
QZMWFLQIUOTDQG-UHFFFAOYSA-N
Compound name
5-chloro-N-(2-hydroxyethyl)-3-phenylsulfanyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

346.0543 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06158 176.2
[M+Na]+ 369.04352 185.8
[M-H]- 345.04702 180.7
[M+NH4]+ 364.08812 191.2
[M+K]+ 385.01746 177.6
[M+H-H2O]+ 329.05156 170.1
[M+HCOO]- 391.05250 188.4
[M+CH3COO]- 405.06815 186.7
[M+Na-2H]- 367.02897 177.9
[M]+ 346.05375 180.9
[M]- 346.05485 180.9
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