CID 537248

Heptyl nitrate

Structural Information

Molecular Formula

C₇H₁₅NO₃

SMILES

CCCCCCCO[N+](=O)[O-]

InChI

InChI=1S/C7H15NO3/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3

InChIKey

JYMDZTRYDIQILZ-UHFFFAOYSA-N

Compound name

heptyl nitrate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 724
Patents: 161.1052 Da
Monoisotopic Mass: 3.4
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]+	162.11248	136.7
[M+Na]+	184.09442	142.8
[M-H]-	160.09792	136.8
[M+NH4]+	179.13902	156.9
[M+K]+	200.06836	139.0
[M+H-H2O]+	144.10246	136.3
[M+HCOO]-	206.10340	161.7
[M+CH3COO]-	220.11905	173.6
[M+Na-2H]-	182.07987	143.9
[M]+	161.10465	138.8
[M]-	161.10575	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe