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

2
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 130.1
[M+Na]+ 168.00896 139.2
[M-H]- 144.01246 130.6
[M+NH4]+ 163.05356 149.5
[M+K]+ 183.98290 138.5
[M+H-H2O]+ 128.01700 119.2
[M+HCOO]- 190.01794 144.1
[M+CH3COO]- 204.03359 183.8
[M+Na-2H]- 165.99441 132.8
[M]+ 145.01919 127.8
[M]- 145.02029 127.8
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