CID 506876

540740-95-2

Structural Information

Molecular Formula
C17H15BrN2O3S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Br)C(=O)N)C
InChI
InChI=1S/C17H15BrN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)
InChIKey
KDLPBLYPCKWCJH-UHFFFAOYSA-N
Compound name
5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

405.9987 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00598 179.1
[M+Na]+ 428.98792 192.9
[M-H]- 404.99142 187.7
[M+NH4]+ 424.03252 195.3
[M+K]+ 444.96186 179.0
[M+H-H2O]+ 388.99596 178.8
[M+HCOO]- 450.99690 193.4
[M+CH3COO]- 465.01255 215.9
[M+Na-2H]- 426.97337 181.9
[M]+ 405.99815 201.1
[M]- 405.99925 201.1
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

No patent data available for this compound.