CID 55676

2-[(4-bromophenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C8H7BrO2S
SMILES
C1=CC(=CC=C1SCC(=O)O)Br
InChI
InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
ZREFBQZGAVWLKX-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

94
Patents

245.93501 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.942286 135.1
[M+Na]+ 268.924228 146.9
[M-H]- 244.927734 140.6
[M+NH4]+ 263.968833 156.2
[M+K]+ 284.898168 135.0
[M+H-H2O]+ 228.932270 135.8
[M+HCOO]- 290.933211 150.8
[M+CH3COO]- 304.948861 185.0
[M+Na-2H]- 266.909676 140.2
[M]+ 245.93446142 155.4
[M]- 245.93555858 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe