CID 21159438

4-methyl-2-phenyl-2-hexenal

Structural Information

Molecular Formula
C13H16O
SMILES
CCC(C)/C=C(/C=O)\C1=CC=CC=C1
InChI
InChI=1S/C13H16O/c1-3-11(2)9-13(10-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b13-9-
InChIKey
IOIWDGZFMUCYJR-LCYFTJDESA-N
Compound name
(E)-4-methyl-2-phenylhex-2-enal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

30
Patents

188.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 143.6
[M+Na]+ 211.109338 149.5
[M-H]- 187.112844 146.7
[M+NH4]+ 206.153943 163.2
[M+K]+ 227.083278 146.9
[M+H-H2O]+ 171.117380 137.6
[M+HCOO]- 233.118321 165.5
[M+CH3COO]- 247.133971 184.7
[M+Na-2H]- 209.094786 147.3
[M]+ 188.11957142 143.7
[M]- 188.12066858 143.7
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

patents stripe