CID 105513

3-(4-ethylphenyl)-2,2-dimethylpropanal

Structural Information

Molecular Formula
C13H18O
SMILES
CCC1=CC=C(C=C1)CC(C)(C)C=O
InChI
InChI=1S/C13H18O/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3
InChIKey
JFTSYAALCNQOKO-UHFFFAOYSA-N
Compound name
3-(4-ethylphenyl)-2,2-dimethylpropanal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

5044
Patents

190.13577 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 143.3
[M+Na]+ 213.12499 150.8
[M-H]- 189.12849 147.0
[M+NH4]+ 208.16959 163.4
[M+K]+ 229.09893 148.3
[M+H-H2O]+ 173.13303 138.0
[M+HCOO]- 235.13397 165.5
[M+CH3COO]- 249.14962 186.1
[M+Na-2H]- 211.11044 149.5
[M]+ 190.13522 145.4
[M]- 190.13632 145.4
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