CID 12255414

3-methyl-2-phenylbutanal

Structural Information

Molecular Formula
C11H14O
SMILES
CC(C)C(C=O)C1=CC=CC=C1
InChI
InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3
InChIKey
UKEXEDXJYSMZGZ-UHFFFAOYSA-N
Compound name
3-methyl-2-phenylbutanal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

207
Patents

162.10446 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.111736 135.4
[M+Na]+ 185.093678 141.8
[M-H]- 161.097184 138.9
[M+NH4]+ 180.138283 156.0
[M+K]+ 201.067618 140.3
[M+H-H2O]+ 145.101720 129.8
[M+HCOO]- 207.102661 157.8
[M+CH3COO]- 221.118311 180.3
[M+Na-2H]- 183.079126 140.2
[M]+ 162.10391142 135.6
[M]- 162.10500858 135.6
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