CID 1551411

4-(allylamino)-4-oxo-2-butenoic acid

Structural Information

Molecular Formula
C7H9NO3
SMILES
C=CCNC(=O)/C=C/C(=O)O
InChI
InChI=1S/C7H9NO3/c1-2-5-8-6(9)3-4-7(10)11/h2-4H,1,5H2,(H,8,9)(H,10,11)/b4-3+
InChIKey
SZYZSIWKJQRNIE-ONEGZZNKSA-N
Compound name
(E)-4-oxo-4-(prop-2-enylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

155.05824 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 132.3
[M+Na]+ 178.04746 138.6
[M-H]- 154.05096 131.2
[M+NH4]+ 173.09206 152.1
[M+K]+ 194.02140 137.0
[M+H-H2O]+ 138.05550 127.4
[M+HCOO]- 200.05644 154.8
[M+CH3COO]- 214.07209 175.1
[M+Na-2H]- 176.03291 136.0
[M]+ 155.05769 131.3
[M]- 155.05879 131.3
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