CID 6020063

147473-84-5

Structural Information

Molecular Formula
C7H11NO3
SMILES
CCCNC(=O)/C=C/C(=O)O
InChI
InChI=1S/C7H11NO3/c1-2-5-8-6(9)3-4-7(10)11/h3-4H,2,5H2,1H3,(H,8,9)(H,10,11)/b4-3+
InChIKey
KDUIBZJVAXYHPY-ONEGZZNKSA-N
Compound name
(E)-4-oxo-4-(propylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

36
Patents

157.0739 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 133.9
[M+Na]+ 180.06312 139.9
[M-H]- 156.06662 132.7
[M+NH4]+ 175.10772 153.7
[M+K]+ 196.03706 138.9
[M+H-H2O]+ 140.07116 128.9
[M+HCOO]- 202.07210 156.2
[M+CH3COO]- 216.08775 176.0
[M+Na-2H]- 178.04857 137.6
[M]+ 157.07335 133.5
[M]- 157.07445 133.5
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