CID 6442037

3-penten-1-ol, 3-methyl-, benzoate

Structural Information

Molecular Formula
C13H16O2
SMILES
C/C=C(\C)/CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-3-11(2)9-10-15-13(14)12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
InChIKey
HXFDZDVKIPFWFE-QDEBKDIKSA-N
Compound name
[(E)-3-methylpent-3-enyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.2
[M+Na]+ 227.10426 153.2
[M-H]- 203.10776 150.4
[M+NH4]+ 222.14886 166.2
[M+K]+ 243.07820 151.1
[M+H-H2O]+ 187.11230 141.0
[M+HCOO]- 249.11324 169.4
[M+CH3COO]- 263.12889 186.0
[M+Na-2H]- 225.08971 150.8
[M]+ 204.11449 148.7
[M]- 204.11559 148.7
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.