CID 5368491

1-heptanol, 2-(phenylmethylene)-

Structural Information

Molecular Formula
C14H20O
SMILES
CCCCC/C(=C\C1=CC=CC=C1)/CO
InChI
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11+
InChIKey
LIPHCKNQPJXUQF-SDNWHVSQSA-N
Compound name
(2E)-2-benzylideneheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

826
Patents

204.15141 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.15869 150.2
[M+Na]+ 227.14063 155.2
[M-H]- 203.14413 151.6
[M+NH4]+ 222.18523 168.6
[M+K]+ 243.11457 151.5
[M+H-H2O]+ 187.14867 144.1
[M+HCOO]- 249.14961 171.1
[M+CH3COO]- 263.16526 185.1
[M+Na-2H]- 225.12608 154.0
[M]+ 204.15086 150.1
[M]- 204.15196 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

literature stripe

Patent stripe

patents stripe