CID 137951833

Benzyl 2,2-dimethylpent-4-ynoate

Structural Information

Molecular Formula
C14H16O2
SMILES
CC(C)(CC#C)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H16O2/c1-4-10-14(2,3)13(15)16-11-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3
InChIKey
VEOQIDGLDWDPBM-UHFFFAOYSA-N
Compound name
benzyl 2,2-dimethylpent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.122316 153.7
[M+Na]+ 239.104258 162.4
[M-H]- 215.107764 155.5
[M+NH4]+ 234.148863 170.1
[M+K]+ 255.078198 158.5
[M+H-H2O]+ 199.112300 141.9
[M+HCOO]- 261.113241 169.3
[M+CH3COO]- 275.128891 195.8
[M+Na-2H]- 237.089706 157.4
[M]+ 216.11449142 150.1
[M]- 216.11558858 150.1
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.