CID 11513

4-heptanol

Structural Information

Molecular Formula

C₇H₁₆O

SMILES

CCCC(CCC)O

InChI

InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

InChIKey

YVBCULSIZWMTFY-UHFFFAOYSA-N

Compound name

heptan-4-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 4834
Patents: 116.12012 Da
Monoisotopic Mass: 2.2
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	127.7
[M+Na]+	139.10934	133.9
[M-H]-	115.11284	126.5
[M+NH4]+	134.15394	149.8
[M+K]+	155.08328	133.5
[M+H-H2O]+	99.117380	123.5
[M+HCOO]-	161.11832	148.9
[M+CH3COO]-	175.13397	170.4
[M+Na-2H]-	137.09479	132.5
[M]+	116.11957	128.2
[M]-	116.12067	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe