CID 12580548

4-isobutyl-2-methylbenzaldehyde

Structural Information

Molecular Formula
C12H16O
SMILES
CC1=C(C=CC(=C1)CC(C)C)C=O
InChI
InChI=1S/C12H16O/c1-9(2)6-11-4-5-12(8-13)10(3)7-11/h4-5,7-9H,6H2,1-3H3
InChIKey
NKFGACMHJGFNFG-UHFFFAOYSA-N
Compound name
2-methyl-4-(2-methylpropyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

176.12012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 138.0
[M+Na]+ 199.10934 146.1
[M-H]- 175.11284 142.0
[M+NH4]+ 194.15394 158.8
[M+K]+ 215.08328 144.0
[M+H-H2O]+ 159.11738 132.6
[M+HCOO]- 221.11832 161.1
[M+CH3COO]- 235.13397 184.7
[M+Na-2H]- 197.09479 142.2
[M]+ 176.11957 140.0
[M]- 176.12067 140.0
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