CID 557439

13-heptadecyn-1-ol

Structural Information

Molecular Formula

C₁₇H₃₂O

SMILES

CCCC#CCCCCCCCCCCCCO

InChI

InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-3,6-17H2,1H3

InChIKey

DZJZIJZUKAATIV-UHFFFAOYSA-N

Compound name

heptadec-13-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 252.24532 Da
Monoisotopic Mass: 6.7
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]+	253.25260	161.5
[M+Na]+	275.23454	167.1
[M-H]-	251.23804	158.6
[M+NH4]+	270.27914	176.8
[M+K]+	291.20848	162.6
[M+H-H2O]+	235.24258	150.0
[M+HCOO]-	297.24352	175.8
[M+CH3COO]-	311.25917	203.3
[M+Na-2H]-	273.21999	162.7
[M]+	252.24477	160.4
[M]-	252.24587	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.