CID 12387

Octyl nitrite

Structural Information

Molecular Formula

C₈H₁₇NO₂

SMILES

CCCCCCCCON=O

InChI

InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3

InChIKey

QPHJACNABSHDHC-UHFFFAOYSA-N

Compound name

octyl nitrite

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1191
Patents: 159.12593 Da
Monoisotopic Mass: 3.5
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]+	160.133206	135.7
[M+Na]+	182.115148	141.9
[M-H]-	158.118654	136.9
[M+NH4]+	177.159753	157.1
[M+K]+	198.089088	142.4
[M+H-H2O]+	142.123190	130.0
[M+HCOO]-	204.124131	162.0
[M+CH3COO]-	218.139781	183.9
[M+Na-2H]-	180.100596	142.5
[M]+	159.12538142	141.1
[M]-	159.12647858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe