CID 17877030

3-(4-isobutyl-2-methylphenyl)propanal

Structural Information

Molecular Formula
C14H20O
SMILES
CC1=C(C=CC(=C1)CC(C)C)CCC=O
InChI
InChI=1S/C14H20O/c1-11(2)9-13-6-7-14(5-4-8-15)12(3)10-13/h6-8,10-11H,4-5,9H2,1-3H3
InChIKey
UKZXPOJABTXLMK-UHFFFAOYSA-N
Compound name
3-[2-methyl-4-(2-methylpropyl)phenyl]propanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

759
Patents

204.15141 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.15869 147.5
[M+Na]+ 227.14063 154.8
[M-H]- 203.14413 151.1
[M+NH4]+ 222.18523 167.2
[M+K]+ 243.11457 152.1
[M+H-H2O]+ 187.14867 141.7
[M+HCOO]- 249.14961 169.9
[M+CH3COO]- 263.16526 190.7
[M+Na-2H]- 225.12608 150.5
[M]+ 204.15086 150.2
[M]- 204.15196 150.2
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