CID 5935077

Cis aminoethylthio acrylic acid

Structural Information

Molecular Formula
C5H9NO2S
SMILES
C(CS/C=C/C(=O)O)N
InChI
InChI=1S/C5H9NO2S/c6-2-4-9-3-1-5(7)8/h1,3H,2,4,6H2,(H,7,8)/b3-1+
InChIKey
XBKXMJJWEWJOON-HNQUOIGGSA-N
Compound name
(E)-3-(2-aminoethylsulfanyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

147.0354 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.04268 129.9
[M+Na]+ 170.02462 136.4
[M-H]- 146.02812 128.3
[M+NH4]+ 165.06922 150.2
[M+K]+ 185.99856 133.9
[M+H-H2O]+ 130.03266 124.8
[M+HCOO]- 192.03360 147.0
[M+CH3COO]- 206.04925 171.8
[M+Na-2H]- 168.01007 131.4
[M]+ 147.03485 129.7
[M]- 147.03595 129.7
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

No patent data available for this compound.