CID 228987

80-54-6

Structural Information

Molecular Formula
C14H20O
SMILES
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
InChI
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
InChIKey
SDQFDHOLCGWZPU-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-2-methylpropanal
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

34
References

25280
Patents

204.15141 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 147.8
[M+Na]+ 227.140628 154.7
[M-H]- 203.144134 151.4
[M+NH4]+ 222.185233 167.4
[M+K]+ 243.114568 152.5
[M+H-H2O]+ 187.148670 142.4
[M+HCOO]- 249.149611 168.7
[M+CH3COO]- 263.165261 189.3
[M+Na-2H]- 225.126076 152.3
[M]+ 204.15086142 149.6
[M]- 204.15195858 149.6
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