CID 8129

1-heptanol

Structural Information

Molecular Formula

C₇H₁₆O

SMILES

CCCCCCCO

InChI

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChIKey

BBMCTIGTTCKYKF-UHFFFAOYSA-N

Compound name

heptan-1-ol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 593
References: 112462
Patents: 116.12012 Da
Monoisotopic Mass: 2.7
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]+	117.12740	127.1
[M+Na]+	139.10934	133.5
[M-H]-	115.11284	125.8
[M+NH4]+	134.15394	149.4
[M+K]+	155.08328	132.7
[M+H-H2O]+	99.117380	122.9
[M+HCOO]-	161.11832	149.4
[M+CH3COO]-	175.13397	169.6
[M+Na-2H]-	137.09479	133.3
[M]+	116.11957	128.4
[M]-	116.12067	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe