CID 105512

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

Structural Information

Molecular Formula
C13H18O
SMILES
CCC1=CC=CC=C1CC(C)(C)C=O
InChI
InChI=1S/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3
InChIKey
ITJHALDCYCTNNJ-UHFFFAOYSA-N
Compound name
3-(2-ethylphenyl)-2,2-dimethylpropanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1285
Patents

190.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 144.5
[M+Na]+ 213.12499 157.5
[M+NH4]+ 208.16959 153.2
[M+K]+ 229.09893 150.3
[M-H]- 189.12849 146.6
[M+Na-2H]- 211.11044 151.5
[M]+ 190.13522 147.1
[M]- 190.13632 147.1
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