CID 64832

3-(4-tert-butylphenyl)propanal

Structural Information

Molecular Formula
C13H18O
SMILES
CC(C)(C)C1=CC=C(C=C1)CCC=O
InChI
InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
InChIKey
FZJUFJKVIYFBSY-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)propanal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

12772
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 143.5
[M+Na]+ 213.12499 151.1
[M-H]- 189.12849 147.2
[M+NH4]+ 208.16959 163.7
[M+K]+ 229.09893 148.6
[M+H-H2O]+ 173.13303 138.2
[M+HCOO]- 235.13397 165.7
[M+CH3COO]- 249.14962 185.4
[M+Na-2H]- 211.11044 149.7
[M]+ 190.13522 145.6
[M]- 190.13632 145.6
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