CID 28399652

3-bromo-4-(dimethylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C9H10BrNO4S
SMILES
CN(C)S(=O)(=O)C1=C(C=C(C=C1)C(=O)O)Br
InChI
InChI=1S/C9H10BrNO4S/c1-11(2)16(14,15)8-4-3-6(9(12)13)5-7(8)10/h3-5H,1-2H3,(H,12,13)
InChIKey
PVZZRMYVFSLWKH-UHFFFAOYSA-N
Compound name
3-bromo-4-(dimethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.9514 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.95868 146.8
[M+Na]+ 329.94062 158.2
[M-H]- 305.94412 153.6
[M+NH4]+ 324.98522 165.5
[M+K]+ 345.91456 147.3
[M+H-H2O]+ 289.94866 146.3
[M+HCOO]- 351.94960 162.5
[M+CH3COO]- 365.96525 199.5
[M+Na-2H]- 327.92607 151.6
[M]+ 306.95085 168.9
[M]- 306.95195 168.9
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.