CID 86047371

851334-60-6

Structural Information

Molecular Formula
C8H7BrO2S
SMILES
CSC1=C(C=CC(=C1)C(=O)O)Br
InChI
InChI=1S/C8H7BrO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
RHYDEIRJFPKZAE-UHFFFAOYSA-N
Compound name
4-bromo-3-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]+ 246.94229 134.3
[M+Na]+ 268.92423 146.8
[M-H]- 244.92773 140.1
[M+NH4]+ 263.96883 155.6
[M+K]+ 284.89817 134.9
[M+H-H2O]+ 228.93227 135.1
[M+HCOO]- 290.93321 149.9
[M+CH3COO]- 304.94886 186.1
[M+Na-2H]- 266.90968 138.8
[M]+ 245.93446 155.0
[M]- 245.93556 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.