CID 5355546

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

Structural Information

Molecular Formula
C7H11NO3
SMILES
CC(C)NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C7H11NO3/c1-5(2)8-6(9)3-4-7(10)11/h3-5H,1-2H3,(H,8,9)(H,10,11)/b4-3-
InChIKey
HPDQADRQTVTWTP-ARJAWSKDSA-N
Compound name
(Z)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

157.0739 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 134.1
[M+Na]+ 180.06312 139.9
[M-H]- 156.06662 133.1
[M+NH4]+ 175.10772 153.9
[M+K]+ 196.03706 139.5
[M+H-H2O]+ 140.07116 129.3
[M+HCOO]- 202.07210 155.5
[M+CH3COO]- 216.08775 176.9
[M+Na-2H]- 178.04857 136.5
[M]+ 157.07335 133.1
[M]- 157.07445 133.1
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