CID 116707

1-nitro-2-tridecanol

Structural Information

Molecular Formula

C₁₃H₂₇NO₃

SMILES

CCCCCCCCCCCC(C[N+](=O)[O-])O

InChI

InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3

InChIKey

FWVFEWHEOYAZDQ-UHFFFAOYSA-N

Compound name

1-nitrotridecan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 245.1991 Da
Monoisotopic Mass: 5.0
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]+	246.20638	165.4
[M+Na]+	268.18832	168.4
[M-H]-	244.19182	163.0
[M+NH4]+	263.23292	181.5
[M+K]+	284.16226	162.4
[M+H-H2O]+	228.19636	164.2
[M+HCOO]-	290.19730	186.0
[M+CH3COO]-	304.21295	189.6
[M+Na-2H]-	266.17377	167.6
[M]+	245.19855	167.1
[M]-	245.19965	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe