CID 86209

Isopropylphenylbutanal

Structural Information

Molecular Formula
C13H18O
SMILES
CC(C)C1=CC(=CC=C1)C(C)CC=O
InChI
InChI=1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3
InChIKey
OHRBQTOZYGEWCJ-UHFFFAOYSA-N
Compound name
3-(3-propan-2-ylphenyl)butanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5185
Patents

190.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 143.8
[M+Na]+ 213.12499 150.3
[M-H]- 189.12849 147.3
[M+NH4]+ 208.16959 163.6
[M+K]+ 229.09893 148.3
[M+H-H2O]+ 173.13303 138.0
[M+HCOO]- 235.13397 165.5
[M+CH3COO]- 249.14962 187.4
[M+Na-2H]- 211.11044 146.8
[M]+ 190.13522 145.1
[M]- 190.13632 145.1
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