CID 102665

2-ethylhexyl nitrite

Structural Information

Molecular Formula

C₈H₁₇NO₂

SMILES

CCCCC(CC)CON=O

InChI

InChI=1S/C8H17NO2/c1-3-5-6-8(4-2)7-11-9-10/h8H,3-7H2,1-2H3

InChIKey

DAQIQPHKWNXNKB-UHFFFAOYSA-N

Compound name

2-ethylhexyl nitrite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 159.12593 Da
Monoisotopic Mass: 3.6
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	136.5
[M+Na]+	182.115148	142.5
[M-H]-	158.118654	137.9
[M+NH4]+	177.159753	157.9
[M+K]+	198.089088	143.4
[M+H-H2O]+	142.123190	130.9
[M+HCOO]-	204.124131	161.9
[M+CH3COO]-	218.139781	184.6
[M+Na-2H]-	180.100596	142.0
[M]+	159.12538142	141.2
[M]-	159.12647858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe