CID 11137274

Isopropyl 3-aminocrotonate

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

1
Annotation Hits: 0
References: 351
Patents: 143.09464 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	144.10192	132.6
[M+Na]+	166.08386	140.5
[M+NH4]+	161.12846	139.1
[M+K]+	182.05780	137.2
[M-H]-	142.08736	131.1
[M+Na-2H]-	164.06931	134.3
[M]+	143.09409	132.8
[M]-	143.09519	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe