CID 58758694

915788-19-1

Structural Information

Molecular Formula

C₁₀H₁₇NO₄

SMILES

CC(C)(C)OC(=O)N(C)C/C=C/C(=O)O

InChI

InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-6H,7H2,1-4H3,(H,12,13)/b6-5+

InChIKey

ADKXBJLZVHXLBF-AATRIKPKSA-N

Compound name

(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 215.11575 Da
Monoisotopic Mass: 0.9
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]+	216.123026	148.7
[M+Na]+	238.104968	154.3
[M-H]-	214.108474	148.9
[M+NH4]+	233.149573	167.2
[M+K]+	254.078908	155.0
[M+H-H2O]+	198.113010	143.8
[M+HCOO]-	260.113951	169.4
[M+CH3COO]-	274.129601	189.5
[M+Na-2H]-	236.090416	151.2
[M]+	215.11520142	151.7
[M]-	215.11629858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe