CID 13952658

Methyl 3,3-dimethyl-4-nitrobutanoate

Structural Information

Molecular Formula

C₇H₁₃NO₄

SMILES

CC(C)(CC(=O)OC)C[N+](=O)[O-]

InChI

InChI=1S/C7H13NO4/c1-7(2,5-8(10)11)4-6(9)12-3/h4-5H2,1-3H3

InChIKey

MROKADHZDXBQMO-UHFFFAOYSA-N

Compound name

methyl 3,3-dimethyl-4-nitrobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 175.08446 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]+	176.09174	135.2
[M+Na]+	198.07368	144.8
[M+NH4]+	193.11828	141.5
[M+K]+	214.04762	144.1
[M-H]-	174.07718	134.1
[M+Na-2H]-	196.05913	137.5
[M]+	175.08391	135.9
[M]-	175.08501	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe