CID 123991

Dehydroalanine

Structural Information

Molecular Formula
C3H5NO2
SMILES
C=C(C(=O)O)N
InChI
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
InChIKey
UQBOJOOOTLPNST-UHFFFAOYSA-N
Compound name
2-aminoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

210
References

11437
Patents

87.03203 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 88.039306 114.3
[M+Na]+ 110.02125 121.6
[M-H]- 86.024754 113.3
[M+NH4]+ 105.06585 136.6
[M+K]+ 125.99519 121.4
[M+H-H2O]+ 70.029290 110.2
[M+HCOO]- 132.03023 136.8
[M+CH3COO]- 146.04588 163.3
[M+Na-2H]- 108.00670 119.0
[M]+ 87.031481 110.8
[M]- 87.032579 110.8
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