CID 10464709

Thiomandelic acid

Structural Information

Molecular Formula
C8H8O2S
SMILES
C1=CC=C(C=C1)C(C(=O)O)S
InChI
InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)
InChIKey
QYIGFZOHYGYBLX-UHFFFAOYSA-N
Compound name
2-phenyl-2-sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

2058
Patents

168.0245 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 132.6
[M+Na]+ 191.01372 139.8
[M-H]- 167.01722 135.2
[M+NH4]+ 186.05832 152.7
[M+K]+ 206.98766 137.6
[M+H-H2O]+ 151.02176 127.3
[M+HCOO]- 213.02270 149.3
[M+CH3COO]- 227.03835 174.4
[M+Na-2H]- 188.99917 135.2
[M]+ 168.02395 133.4
[M]- 168.02505 133.4
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