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

743
Patents

204.15141 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 147.5
[M+Na]+ 227.140628 154.8
[M-H]- 203.144134 151.1
[M+NH4]+ 222.185233 167.2
[M+K]+ 243.114568 152.1
[M+H-H2O]+ 187.148670 141.7
[M+HCOO]- 249.149611 169.9
[M+CH3COO]- 263.165261 190.7
[M+Na-2H]- 225.126076 150.5
[M]+ 204.15086142 150.2
[M]- 204.15195858 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