CID 3018207

2-benzylideneheptyl butanoate

Structural Information

Molecular Formula
C18H26O2
SMILES
CCCCCC(=CC1=CC=CC=C1)COC(=O)CCC
InChI
InChI=1S/C18H26O2/c1-3-5-7-13-17(15-20-18(19)10-4-2)14-16-11-8-6-9-12-16/h6,8-9,11-12,14H,3-5,7,10,13,15H2,1-2H3
InChIKey
ZWBLIRYRNUJIKV-UHFFFAOYSA-N
Compound name
2-benzylideneheptyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.19327 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.200546 170.7
[M+Na]+ 297.182488 174.4
[M-H]- 273.185994 172.8
[M+NH4]+ 292.227093 186.7
[M+K]+ 313.156428 171.1
[M+H-H2O]+ 257.190530 163.4
[M+HCOO]- 319.191471 191.1
[M+CH3COO]- 333.207121 201.0
[M+Na-2H]- 295.167936 171.5
[M]+ 274.19272142 173.9
[M]- 274.19381858 173.9
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

No patent data available for this compound.