CID 14114270

2-methyl-5-phenylpentanal

Structural Information

Molecular Formula
C12H16O
SMILES
CC(CCCC1=CC=CC=C1)C=O
InChI
InChI=1S/C12H16O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKey
AHSQPFFBBHOZGR-UHFFFAOYSA-N
Compound name
2-methyl-5-phenylpentanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

75
Patents

176.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 140.0
[M+Na]+ 199.10934 146.2
[M-H]- 175.11284 143.2
[M+NH4]+ 194.15394 160.2
[M+K]+ 215.08328 144.0
[M+H-H2O]+ 159.11738 134.0
[M+HCOO]- 221.11832 163.1
[M+CH3COO]- 235.13397 182.5
[M+Na-2H]- 197.09479 145.5
[M]+ 176.11957 141.2
[M]- 176.12067 141.2
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