CID 3016520

Hept-3-yne-2,5-diol

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC(C#CC(C)O)O

InChI

InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h6-9H,3H2,1-2H3

InChIKey

DTVARWVRNUFXLQ-UHFFFAOYSA-N

Compound name

hept-3-yne-2,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 128.08372 Da
Monoisotopic Mass: 0.2
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]+	129.090996	129.1
[M+Na]+	151.072938	137.4
[M-H]-	127.076444	126.6
[M+NH4]+	146.117543	147.8
[M+K]+	167.046878	135.9
[M+H-H2O]+	111.080980	119.2
[M+HCOO]-	173.081921	143.1
[M+CH3COO]-	187.097571	177.1
[M+Na-2H]-	149.058386	131.7
[M]+	128.08317142	122.7
[M]-	128.08426858	122.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe