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]+ 185.02669 135.6
[M+Na]+ 207.00863 143.3
[M-H]- 183.01213 136.9
[M+NH4]+ 202.05323 154.5
[M+K]+ 222.98257 140.1
[M+H-H2O]+ 167.01667 130.4
[M+HCOO]- 229.01761 151.9
[M+CH3COO]- 243.03326 174.1
[M+Na-2H]- 204.99408 138.3
[M]+ 184.01886 136.9
[M]- 184.01996 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