CID 110651

5390-54-5

Structural Information

Molecular Formula

C₇H₁₁NO₄

SMILES

CCC(COC(=O)C=C)[N+](=O)[O-]

InChI

InChI=1S/C7H11NO4/c1-3-6(8(10)11)5-12-7(9)4-2/h4,6H,2-3,5H2,1H3

InChIKey

KDDXAKYGDJGCLF-UHFFFAOYSA-N

Compound name

2-nitrobutyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 173.0688 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]+	174.07608	136.4
[M+Na]+	196.05802	142.7
[M-H]-	172.06152	136.7
[M+NH4]+	191.10262	155.8
[M+K]+	212.03196	138.9
[M+H-H2O]+	156.06606	136.2
[M+HCOO]-	218.06700	160.1
[M+CH3COO]-	232.08265	174.1
[M+Na-2H]-	194.04347	141.3
[M]+	173.06825	137.0
[M]-	173.06935	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe