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 155.5
[M+Na]+ 344.95552 166.7
[M-H]- 320.95902 163.8
[M+NH4]+ 340.00012 173.6
[M+K]+ 360.92946 153.7
[M+H-H2O]+ 304.96356 155.3
[M+HCOO]- 366.96450 170.9
[M+CH3COO]- 380.98015 198.9
[M+Na-2H]- 342.94097 159.6
[M]+ 321.96575 176.0
[M]- 321.96685 176.0
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.