CID 21009

Benzoic acid, 2-mercapto-, methyl ester

Structural Information

Molecular Formula
C8H8O2S
SMILES
COC(=O)C1=CC=CC=C1S
InChI
InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChIKey
BAQGCWNPCFABAY-UHFFFAOYSA-N
Compound name
methyl 2-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1692
Patents

168.0245 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 131.3
[M+Na]+ 191.01372 140.2
[M-H]- 167.01722 135.7
[M+NH4]+ 186.05832 152.6
[M+K]+ 206.98766 138.5
[M+H-H2O]+ 151.02176 125.9
[M+HCOO]- 213.02270 150.5
[M+CH3COO]- 227.03835 176.6
[M+Na-2H]- 188.99917 134.9
[M]+ 168.02395 134.9
[M]- 168.02505 134.9
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