CID 637551

Ethyl 3-aminocrotonate

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

CCOC(=O)/C=C(\C)/N

InChI

InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3/b5-4+

InChIKey

YPMPTULBFPFSEQ-SNAWJCMRSA-N

Compound name

ethyl (E)-3-aminobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1485
Patents: 129.07898 Da
Monoisotopic Mass: 1.0
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]+	130.08626	127.8
[M+Na]+	152.06820	134.5
[M-H]-	128.07170	127.8
[M+NH4]+	147.11280	149.4
[M+K]+	168.04214	134.5
[M+H-H2O]+	112.07624	123.1
[M+HCOO]-	174.07718	150.9
[M+CH3COO]-	188.09283	173.7
[M+Na-2H]-	150.05365	131.5
[M]+	129.07843	127.2
[M]-	129.07953	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe