CID 82802620

3-bromo-4-(methylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C8H7BrO2S
SMILES
CSC1=C(C=C(C=C1)C(=O)O)Br
InChI
InChI=1S/C8H7BrO2S/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
LJSXFPBEXJQCFH-UHFFFAOYSA-N
Compound name
3-bromo-4-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.93501 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.942286 134.3
[M+Na]+ 268.924228 146.8
[M-H]- 244.927734 140.1
[M+NH4]+ 263.968833 155.6
[M+K]+ 284.898168 134.9
[M+H-H2O]+ 228.932270 135.1
[M+HCOO]- 290.933211 149.9
[M+CH3COO]- 304.948861 186.1
[M+Na-2H]- 266.909676 138.8
[M]+ 245.93446142 155.0
[M]- 245.93555858 155.0
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.