CID 55207942

56796-10-2

Structural Information

Molecular Formula
C5H7NO2S
SMILES
C(CSCC(=O)O)C#N
InChI
InChI=1S/C5H7NO2S/c6-2-1-3-9-4-5(7)8/h1,3-4H2,(H,7,8)
InChIKey
OPTLXQWGBSLYBX-UHFFFAOYSA-N
Compound name
2-(2-cyanoethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

145.01974 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 125.0
[M+Na]+ 168.00896 133.7
[M+NH4]+ 163.05356 129.2
[M+K]+ 183.98290 125.0
[M-H]- 144.01246 116.8
[M+Na-2H]- 165.99441 125.6
[M]+ 145.01919 123.2
[M]- 145.02029 123.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe