CID 13318290

Isooctyl nitrate

Structural Information

Molecular Formula

C₈H₁₇NO₃

SMILES

CC(C)CCCCCO[N+](=O)[O-]

InChI

InChI=1S/C8H17NO3/c1-8(2)6-4-3-5-7-12-9(10)11/h8H,3-7H2,1-2H3

InChIKey

PWONZZKXEVZFDV-UHFFFAOYSA-N

Compound name

6-methylheptyl nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 175.12085 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]+	176.12813	138.7
[M+Na]+	198.11007	148.7
[M+NH4]+	193.15467	145.9
[M+K]+	214.08401	146.1
[M-H]-	174.11357	139.0
[M+Na-2H]-	196.09552	141.3
[M]+	175.12030	139.8
[M]-	175.12140	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe