CID 12706962

2-butenoic acid, 3-amino-, propyl ester

Structural Information

Molecular Formula
C7H13NO2
SMILES
CCCOC(=O)/C=C(\C)/N
InChI
InChI=1S/C7H13NO2/c1-3-4-10-7(9)5-6(2)8/h5H,3-4,8H2,1-2H3/b6-5+
InChIKey
DIWWDNJUKATEGY-AATRIKPKSA-N
Compound name
propyl (E)-3-aminobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

143.09464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.10192 132.5
[M+Na]+ 166.08386 138.7
[M-H]- 142.08736 132.3
[M+NH4]+ 161.12846 153.5
[M+K]+ 182.05780 138.5
[M+H-H2O]+ 126.09190 127.5
[M+HCOO]- 188.09284 155.3
[M+CH3COO]- 202.10849 176.8
[M+Na-2H]- 164.06931 135.6
[M]+ 143.09409 132.3
[M]- 143.09519 132.3
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