CID 11137274

2-butenoic acid, 3-amino-, 1-methylethyl ester

Structural Information

Molecular Formula
C7H13NO2
SMILES
CC(C)OC(=O)/C=C(/C)\N
InChI
InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3/b6-4-
InChIKey
YCKAGGHNUHZKCL-XQRVVYSFSA-N
Compound name
propan-2-yl (Z)-3-aminobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

320
Patents

143.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.10192 132.7
[M+Na]+ 166.08386 138.7
[M-H]- 142.08736 132.6
[M+NH4]+ 161.12846 153.7
[M+K]+ 182.05780 139.0
[M+H-H2O]+ 126.09190 127.9
[M+HCOO]- 188.09284 154.5
[M+CH3COO]- 202.10849 177.7
[M+Na-2H]- 164.06931 134.6
[M]+ 143.09409 131.9
[M]- 143.09519 131.9
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