CID 590304

2-(4-tert-butylphenyl)propanal

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

310
Patents

190.13577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 143.0
[M+Na]+ 213.124988 150.4
[M-H]- 189.128494 146.9
[M+NH4]+ 208.169593 163.2
[M+K]+ 229.098928 148.4
[M+H-H2O]+ 173.133030 137.9
[M+HCOO]- 235.133971 164.3
[M+CH3COO]- 249.149621 186.2
[M+Na-2H]- 211.110436 148.1
[M]+ 190.13522142 144.5
[M]- 190.13631858 144.5
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