CID 3013828

Chembl366702

Structural Information

Molecular Formula
C19H19ClN2O4S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCCO)C
InChI
InChI=1S/C19H19ClN2O4S/c1-11-7-12(2)9-14(8-11)27(25,26)18-15-10-13(20)3-4-16(15)22-17(18)19(24)21-5-6-23/h3-4,7-10,22-23H,5-6H2,1-2H3,(H,21,24)
InChIKey
JOZFSPWNVMGCMA-UHFFFAOYSA-N
Compound name
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

406.0754 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08268 193.2
[M+Na]+ 429.06462 203.5
[M-H]- 405.06812 198.4
[M+NH4]+ 424.10922 206.0
[M+K]+ 445.03856 196.0
[M+H-H2O]+ 389.07266 187.5
[M+HCOO]- 451.07360 203.7
[M+CH3COO]- 465.08925 217.2
[M+Na-2H]- 427.05007 194.0
[M]+ 406.07485 200.3
[M]- 406.07595 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.