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
3
Annotation Hits

0
References

3545
Patents

176.12012 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.127396 140.0
[M+Na]+ 199.109338 146.2
[M-H]- 175.112844 143.2
[M+NH4]+ 194.153943 160.2
[M+K]+ 215.083278 144.0
[M+H-H2O]+ 159.117380 134.0
[M+HCOO]- 221.118321 163.1
[M+CH3COO]- 235.133971 182.5
[M+Na-2H]- 197.094786 145.5
[M]+ 176.11957142 141.2
[M]- 176.12066858 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

No literature data available for this compound.

Patent stripe

patents stripe