CID 642240

80012-11-9

Structural Information

Molecular Formula
C5H9NO2
SMILES
C/C(=C\C(=O)OC)/N
InChI
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3+
InChIKey
XKORCTIIRYKLLG-ONEGZZNKSA-N
Compound name
methyl (E)-3-aminobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2069
Patents

115.06333 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 123.1
[M+Na]+ 138.05255 130.2
[M-H]- 114.05605 123.3
[M+NH4]+ 133.09715 145.3
[M+K]+ 154.02649 130.5
[M+H-H2O]+ 98.060590 118.6
[M+HCOO]- 160.06153 146.6
[M+CH3COO]- 174.07718 170.7
[M+Na-2H]- 136.03800 127.3
[M]+ 115.06278 122.2
[M]- 115.06388 122.2
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