CID 15271917

3-(2,4-dimethylphenyl)propanal

Structural Information

Molecular Formula
C11H14O
SMILES
CC1=CC(=C(C=C1)CCC=O)C
InChI
InChI=1S/C11H14O/c1-9-5-6-11(4-3-7-12)10(2)8-9/h5-8H,3-4H2,1-2H3
InChIKey
RQYHMTCEAIWOPC-UHFFFAOYSA-N
Compound name
3-(2,4-dimethylphenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

162.10446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.111736 133.2
[M+Na]+ 185.093678 142.0
[M-H]- 161.097184 137.3
[M+NH4]+ 180.138283 154.7
[M+K]+ 201.067618 139.7
[M+H-H2O]+ 145.101720 127.9
[M+HCOO]- 207.102661 157.7
[M+CH3COO]- 221.118311 180.8
[M+Na-2H]- 183.079126 139.2
[M]+ 162.10391142 135.5
[M]- 162.10500858 135.5
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