CID 12774323

2-[(cyanomethyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C4H5NO2S
SMILES
C(C#N)SCC(=O)O
InChI
InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)
InChIKey
JRRFRAHROZUYJH-UHFFFAOYSA-N
Compound name
2-(cyanomethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

131.0041 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.01138 126.3
[M+Na]+ 153.99332 135.8
[M-H]- 129.99682 127.0
[M+NH4]+ 149.03792 146.1
[M+K]+ 169.96726 135.2
[M+H-H2O]+ 114.00136 115.5
[M+HCOO]- 176.00230 140.5
[M+CH3COO]- 190.01795 181.1
[M+Na-2H]- 151.97877 129.4
[M]+ 131.00355 123.6
[M]- 131.00465 123.6
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