CID 37470

785793-89-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

184.01941 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

patents stripe