CID 5169146

Nsc623650

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

CC1(CCCCC1)[N+](=O)[O-]

InChI

InChI=1S/C7H13NO2/c1-7(8(9)10)5-3-2-4-6-7/h2-6H2,1H3

InChIKey

FPEIBPNUDALRCS-UHFFFAOYSA-N

Compound name

1-methyl-1-nitrocyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 143.09464 Da
Monoisotopic Mass: 2.0
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]+	144.10192	129.7
[M+Na]+	166.08386	134.8
[M-H]-	142.08736	132.8
[M+NH4]+	161.12846	152.1
[M+K]+	182.05780	130.7
[M+H-H2O]+	126.09190	129.8
[M+HCOO]-	188.09284	151.8
[M+CH3COO]-	202.10849	167.3
[M+Na-2H]-	164.06931	137.7
[M]+	143.09409	124.0
[M]-	143.09519	124.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe