CID 582291

2-benzylideneheptyl acetate

Structural Information

Molecular Formula
C16H22O2
SMILES
CCCCCC(=CC1=CC=CC=C1)COC(=O)C
InChI
InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3
InChIKey
CMJSVJIGLBDCME-UHFFFAOYSA-N
Compound name
2-benzylideneheptyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

264
Patents

246.16199 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 161.4
[M+Na]+ 269.15121 166.0
[M-H]- 245.15471 163.9
[M+NH4]+ 264.19581 178.6
[M+K]+ 285.12515 163.1
[M+H-H2O]+ 229.15925 154.5
[M+HCOO]- 291.16019 182.5
[M+CH3COO]- 305.17584 195.1
[M+Na-2H]- 267.13666 163.3
[M]+ 246.16144 163.9
[M]- 246.16254 163.9
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

patents stripe