CID 5370602

5-methyl-2-phenyl-2-hexenal

Structural Information

Molecular Formula
C13H16O
SMILES
CC(C)C/C=C(/C=O)\C1=CC=CC=C1
InChI
InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-
InChIKey
YURDCJXYOLERLO-LCYFTJDESA-N
Compound name
(E)-5-methyl-2-phenylhex-2-enal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

1633
Patents

188.12012 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe