CID 13627055

3-methylpent-1-yn-3-yl 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]+ 203.106656 149.6
[M+Na]+ 225.088598 158.7
[M-H]- 201.092104 151.6
[M+NH4]+ 220.133203 166.6
[M+K]+ 241.062538 155.0
[M+H-H2O]+ 185.096640 138.0
[M+HCOO]- 247.097581 165.5
[M+CH3COO]- 261.113231 193.1
[M+Na-2H]- 223.074046 153.9
[M]+ 202.09883142 145.7
[M]- 202.09992858 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.