CID 5175201

2-bromo-5-sulfobenzoic acid

Structural Information

Molecular Formula
C7H5BrO5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)Br
InChI
InChI=1S/C7H5BrO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12,13)
InChIKey
ONWAGDITKNAKCC-UHFFFAOYSA-N
Compound name
2-bromo-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

279.9041 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.91138 138.3
[M+Na]+ 302.89332 150.7
[M-H]- 278.89682 142.8
[M+NH4]+ 297.93792 157.1
[M+K]+ 318.86726 138.9
[M+H-H2O]+ 262.90136 139.1
[M+HCOO]- 324.90230 152.1
[M+CH3COO]- 338.91795 185.8
[M+Na-2H]- 300.87877 143.9
[M]+ 279.90355 158.9
[M]- 279.90465 158.9
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

patents stripe