CID 321142

2-acetamidopent-4-enoic acid

Structural Information

Molecular Formula
C7H11NO3
SMILES
CC(=O)NC(CC=C)C(=O)O
InChI
InChI=1S/C7H11NO3/c1-3-4-6(7(10)11)8-5(2)9/h3,6H,1,4H2,2H3,(H,8,9)(H,10,11)
InChIKey
QTNLDKHXFVSKCF-UHFFFAOYSA-N
Compound name
2-acetamidopent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

157.0739 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.081176 133.9
[M+Na]+ 180.063118 139.6
[M-H]- 156.066624 132.8
[M+NH4]+ 175.107723 153.6
[M+K]+ 196.037058 139.2
[M+H-H2O]+ 140.071160 129.0
[M+HCOO]- 202.072101 155.2
[M+CH3COO]- 216.087751 177.6
[M+Na-2H]- 178.048566 136.3
[M]+ 157.07335142 133.0
[M]- 157.07444858 133.0
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