CID 51850

(1-imino-2-phenyl)ethylthioacetic acid hydrochloride

Structural Information

Molecular Formula
C10H11NO2S
SMILES
C1=CC=C(C=C1)CC(=N)SCC(=O)O
InChI
InChI=1S/C10H11NO2S/c11-9(14-7-10(12)13)6-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)
InChIKey
BHPGNBHWUCCRJX-UHFFFAOYSA-N
Compound name
2-(2-phenylethanimidoyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.05106 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05834 145.0
[M+Na]+ 232.04028 150.7
[M-H]- 208.04378 147.0
[M+NH4]+ 227.08488 162.9
[M+K]+ 248.01422 147.1
[M+H-H2O]+ 192.04832 138.8
[M+HCOO]- 254.04926 162.1
[M+CH3COO]- 268.06491 183.7
[M+Na-2H]- 230.02573 147.0
[M]+ 209.05051 144.8
[M]- 209.05161 144.8
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

No patent data available for this compound.