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
2
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]+ 205.122316 147.2
[M+Na]+ 227.104258 153.2
[M-H]- 203.107764 150.4
[M+NH4]+ 222.148863 166.2
[M+K]+ 243.078198 151.1
[M+H-H2O]+ 187.112300 141.0
[M+HCOO]- 249.113241 169.4
[M+CH3COO]- 263.128891 186.0
[M+Na-2H]- 225.089706 150.8
[M]+ 204.11449142 148.7
[M]- 204.11558858 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.