CID 17967992

4-methyl-2-phenylpentanal

Structural Information

Molecular Formula
C12H16O
SMILES
CC(C)CC(C=O)C1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChIKey
MXDVKULGFNGWCF-UHFFFAOYSA-N
Compound name
4-methyl-2-phenylpentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 140.2
[M+Na]+ 199.109338 146.1
[M-H]- 175.112844 143.4
[M+NH4]+ 194.153943 160.2
[M+K]+ 215.083278 144.4
[M+H-H2O]+ 159.117380 134.3
[M+HCOO]- 221.118321 162.2
[M+CH3COO]- 235.133971 183.3
[M+Na-2H]- 197.094786 144.4
[M]+ 176.11957142 140.7
[M]- 176.12066858 140.7
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