CID 431757

Mercaptoacetic acid benzyl ester

Structural Information

Molecular Formula
C9H10O2S
SMILES
C1=CC=C(C=C1)COC(=O)CS
InChI
InChI=1S/C9H10O2S/c10-9(7-12)11-6-8-4-2-1-3-5-8/h1-5,12H,6-7H2
InChIKey
XTCXSNIRIUQZLY-UHFFFAOYSA-N
Compound name
benzyl 2-sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

235
Patents

182.04015 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04743 137.3
[M+Na]+ 205.02937 149.4
[M+NH4]+ 200.07397 146.3
[M+K]+ 221.00331 141.1
[M-H]- 181.03287 139.5
[M+Na-2H]- 203.01482 143.8
[M]+ 182.03960 140.1
[M]- 182.04070 140.1
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