CID 3584842

2-{[(4-bromophenyl)methyl]sulfanyl}benzoic acid

Structural Information

Molecular Formula
C14H11BrO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CC=C(C=C2)Br
InChI
InChI=1S/C14H11BrO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
ITEYFCUZWSWOKH-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9663 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.97358 149.2
[M+Na]+ 344.95552 153.9
[M+NH4]+ 340.00012 154.5
[M+K]+ 360.92946 151.7
[M-H]- 320.95902 151.8
[M+Na-2H]- 342.94097 155.0
[M]+ 321.96575 149.9
[M]- 321.96685 149.9
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.