CID 6913277

6975-33-3

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CCCCC(CC)CNC(=O)/C=C\C(=O)O

InChI

InChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b8-7-

InChIKey

GKRPTTYZZLGANE-FPLPWBNLSA-N

Compound name

(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 227.15215 Da
Monoisotopic Mass: 2.4
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]+	228.159426	157.2
[M+Na]+	250.141368	160.9
[M-H]-	226.144874	155.2
[M+NH4]+	245.185973	174.2
[M+K]+	266.115308	159.2
[M+H-H2O]+	210.149410	151.4
[M+HCOO]-	272.150351	176.9
[M+CH3COO]-	286.166001	192.0
[M+Na-2H]-	248.126816	157.0
[M]+	227.15160142	158.1
[M]-	227.15269858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe