CID 393711

Nsc696224

Structural Information

Molecular Formula
C6H9NO2S
SMILES
C#CCNC(CS)C(=O)O
InChI
InChI=1S/C6H9NO2S/c1-2-3-7-5(4-10)6(8)9/h1,5,7,10H,3-4H2,(H,8,9)
InChIKey
WQDUFAAEIWFXPR-UHFFFAOYSA-N
Compound name
2-(prop-2-ynylamino)-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

159.0354 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.04268 136.7
[M+Na]+ 182.02462 144.7
[M-H]- 158.02812 135.8
[M+NH4]+ 177.06922 154.8
[M+K]+ 197.99856 143.4
[M+H-H2O]+ 142.03266 125.9
[M+HCOO]- 204.03360 148.0
[M+CH3COO]- 218.04925 184.9
[M+Na-2H]- 180.01007 137.3
[M]+ 159.03485 132.4
[M]- 159.03595 132.4
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