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

25
Patents

188.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 143.6
[M+Na]+ 211.10934 149.5
[M-H]- 187.11284 146.7
[M+NH4]+ 206.15394 163.2
[M+K]+ 227.08328 146.9
[M+H-H2O]+ 171.11738 137.6
[M+HCOO]- 233.11832 165.5
[M+CH3COO]- 247.13397 184.7
[M+Na-2H]- 209.09479 147.3
[M]+ 188.11957 143.7
[M]- 188.12067 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