CID 13627055

1-pentyn-3-ol, 3-methyl-, benzoate

Structural Information

Molecular Formula
C13H14O2
SMILES
CCC(C)(C#C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H14O2/c1-4-13(3,5-2)15-12(14)11-9-7-6-8-10-11/h1,6-10H,5H2,2-3H3
InChIKey
JGMFOFJUAZYMJP-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.09938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.10666 146.0
[M+Na]+ 225.08860 157.5
[M+NH4]+ 220.13320 150.2
[M+K]+ 241.06254 148.7
[M-H]- 201.09210 139.1
[M+Na-2H]- 223.07405 149.3
[M]+ 202.09883 144.9
[M]- 202.09993 144.9
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.