CID 108313

3-methyl-5-phenylpentanal

Structural Information

Molecular Formula
C12H16O
SMILES
CC(CCC1=CC=CC=C1)CC=O
InChI
InChI=1S/C12H16O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKey
DFJMIMVMOIFPQG-UHFFFAOYSA-N
Compound name
3-methyl-5-phenylpentanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3326
Patents

176.12012 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 140.5
[M+Na]+ 199.10934 153.2
[M+NH4]+ 194.15394 149.4
[M+K]+ 215.08328 145.6
[M-H]- 175.11284 143.0
[M+Na-2H]- 197.09479 147.7
[M]+ 176.11957 143.0
[M]- 176.12067 143.0
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