CID 28296164

4-(3,4-dimethylphenyl)butanal

Structural Information

Molecular Formula
C12H16O
SMILES
CC1=C(C=C(C=C1)CCCC=O)C
InChI
InChI=1S/C12H16O/c1-10-6-7-12(9-11(10)2)5-3-4-8-13/h6-9H,3-5H2,1-2H3
InChIKey
KPQWIOUGNJXDRY-UHFFFAOYSA-N
Compound name
4-(3,4-dimethylphenyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

176.12012 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 137.9
[M+Na]+ 199.10934 146.3
[M-H]- 175.11284 141.8
[M+NH4]+ 194.15394 158.8
[M+K]+ 215.08328 143.7
[M+H-H2O]+ 159.11738 132.4
[M+HCOO]- 221.11832 162.0
[M+CH3COO]- 235.13397 183.9
[M+Na-2H]- 197.09479 143.4
[M]+ 176.11957 140.6
[M]- 176.12067 140.6
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