CID 108505

2-diethoxymethyl-1-phenylhept-1-ene

Structural Information

Molecular Formula
C18H28O2
SMILES
CCCCCC(=CC1=CC=CC=C1)C(OCC)OCC
InChI
InChI=1S/C18H28O2/c1-4-7-9-14-17(18(19-5-2)20-6-3)15-16-12-10-8-11-13-16/h8,10-13,15,18H,4-7,9,14H2,1-3H3
InChIKey
MPKOLWUWOADQCX-UHFFFAOYSA-N
Compound name
2-(diethoxymethyl)hept-1-enylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

135
Patents

276.20892 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 172.0
[M+Na]+ 299.19814 175.4
[M-H]- 275.20164 174.1
[M+NH4]+ 294.24274 188.0
[M+K]+ 315.17208 172.6
[M+H-H2O]+ 259.20618 164.6
[M+HCOO]- 321.20712 192.2
[M+CH3COO]- 335.22277 202.6
[M+Na-2H]- 297.18359 172.8
[M]+ 276.20837 176.0
[M]- 276.20947 176.0
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