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: 1068
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	141.5
[M+Na]+	198.11007	147.0
[M-H]-	174.11357	141.5
[M+NH4]+	193.15467	161.1
[M+K]+	214.08401	143.3
[M+H-H2O]+	158.11811	141.1
[M+HCOO]-	220.11905	165.3
[M+CH3COO]-	234.13470	177.3
[M+Na-2H]-	196.09552	146.9
[M]+	175.12030	143.3
[M]-	175.12140	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe