CID 99822369

2-bromo-4-(dimethylsulfamoyl)benzoic acid

Structural Information

Molecular Formula
C9H10BrNO4S
SMILES
CN(C)S(=O)(=O)C1=CC(=C(C=C1)C(=O)O)Br
InChI
InChI=1S/C9H10BrNO4S/c1-11(2)16(14,15)6-3-4-7(9(12)13)8(10)5-6/h3-5H,1-2H3,(H,12,13)
InChIKey
QXHSQLWDGLWDCZ-UHFFFAOYSA-N
Compound name
2-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]+ 307.958676 146.8
[M+Na]+ 329.940618 158.2
[M-H]- 305.944124 153.6
[M+NH4]+ 324.985223 165.5
[M+K]+ 345.914558 147.3
[M+H-H2O]+ 289.948660 146.3
[M+HCOO]- 351.949601 162.5
[M+CH3COO]- 365.965251 199.5
[M+Na-2H]- 327.926066 151.6
[M]+ 306.95085142 168.9
[M]- 306.95194858 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.