CID 361626

Nsc624843

Structural Information

Molecular Formula
C14H14O2
SMILES
C#CCC(C1=CC=CC=C1C(CC#C)O)O
InChI
InChI=1S/C14H14O2/c1-3-7-13(15)11-9-5-6-10-12(11)14(16)8-4-2/h1-2,5-6,9-10,13-16H,7-8H2
InChIKey
XBBNTCTUWOYKJA-UHFFFAOYSA-N
Compound name
1-[2-(1-hydroxybut-3-ynyl)phenyl]but-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.09938 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.10666 162.5
[M+Na]+ 237.08860 171.7
[M-H]- 213.09210 162.8
[M+NH4]+ 232.13320 173.7
[M+K]+ 253.06254 166.0
[M+H-H2O]+ 197.09664 148.8
[M+HCOO]- 259.09758 169.1
[M+CH3COO]- 273.11323 210.5
[M+Na-2H]- 235.07405 161.3
[M]+ 214.09883 153.1
[M]- 214.09993 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.