CID 4962179

852933-48-3

Structural Information

Molecular Formula
C10H10BrNO4S
SMILES
C1CC1NS(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C10H10BrNO4S/c11-9-4-3-7(5-8(9)10(13)14)17(15,16)12-6-1-2-6/h3-6,12H,1-2H2,(H,13,14)
InChIKey
NGOFHWMILIWKFA-UHFFFAOYSA-N
Compound name
2-bromo-5-(cyclopropylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.9514 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.95868 148.1
[M+Na]+ 341.94062 160.5
[M-H]- 317.94412 156.8
[M+NH4]+ 336.98522 161.2
[M+K]+ 357.91456 147.2
[M+H-H2O]+ 301.94866 147.4
[M+HCOO]- 363.94960 163.7
[M+CH3COO]- 377.96525 200.4
[M+Na-2H]- 339.92607 153.6
[M]+ 318.95085 169.7
[M]- 318.95195 169.7
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.