CID 4189425

Nitrocycloheptane

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

C1CCCC(CC1)[N+](=O)[O-]

InChI

InChI=1S/C7H13NO2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2

InChIKey

LACLQAUWSKAKQJ-UHFFFAOYSA-N

Compound name

nitrocycloheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 223
Patents: 143.09464 Da
Monoisotopic Mass: 2.3
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	127.8
[M+Na]+	166.08386	130.1
[M-H]-	142.08736	131.7
[M+NH4]+	161.12846	146.7
[M+K]+	182.05780	130.5
[M+H-H2O]+	126.09190	127.4
[M+HCOO]-	188.09284	149.0
[M+CH3COO]-	202.10849	170.5
[M+Na-2H]-	164.06931	134.2
[M]+	143.09409	118.9
[M]-	143.09519	118.9

Literature stripe

literature stripe

Patent stripe

patents stripe