CID 13165663

2-[(3-bromophenyl)sulfanyl]acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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

No literature data available for this compound.

Patent stripe

patents stripe