CID 277285

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

Structural Information

Molecular Formula
C8H8O3S
SMILES
C1=CC(=CC=C1O)SCC(=O)O
InChI
InChI=1S/C8H8O3S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey
CZIOGAKNVFXOLU-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

102
Patents

184.01941 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 135.6
[M+Na]+ 207.008628 143.3
[M-H]- 183.012134 136.9
[M+NH4]+ 202.053233 154.5
[M+K]+ 222.982568 140.1
[M+H-H2O]+ 167.016670 130.4
[M+HCOO]- 229.017611 151.9
[M+CH3COO]- 243.033261 174.1
[M+Na-2H]- 204.994076 138.3
[M]+ 184.01886142 136.9
[M]- 184.01995858 136.9
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