CID 16072859

Chembl377202

Structural Information

Molecular Formula
C18H17ClN2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCCO
InChI
InChI=1S/C18H17ClN2O4S/c1-11-2-5-13(6-3-11)26(24,25)17-14-10-12(19)4-7-15(14)21-16(17)18(23)20-8-9-22/h2-7,10,21-22H,8-9H2,1H3,(H,20,23)
InChIKey
XABWIZJVEIIUHU-UHFFFAOYSA-N
Compound name
5-chloro-N-(2-hydroxyethyl)-3-(4-methylphenyl)sulfonyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.05975 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06703 188.6
[M+Na]+ 415.04897 198.6
[M-H]- 391.05247 193.7
[M+NH4]+ 410.09357 201.7
[M+K]+ 431.02291 191.2
[M+H-H2O]+ 375.05701 182.9
[M+HCOO]- 437.05795 199.5
[M+CH3COO]- 451.07360 212.9
[M+Na-2H]- 413.03442 190.6
[M]+ 392.05920 194.9
[M]- 392.06030 194.9
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

No patent data available for this compound.