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

7
Patents

245.93501 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.94229 135.1
[M+Na]+ 268.92423 146.9
[M-H]- 244.92773 140.6
[M+NH4]+ 263.96883 156.2
[M+K]+ 284.89817 135.0
[M+H-H2O]+ 228.93227 135.8
[M+HCOO]- 290.93321 150.8
[M+CH3COO]- 304.94886 185.0
[M+Na-2H]- 266.90968 140.2
[M]+ 245.93446 155.4
[M]- 245.93556 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