CID 517827

103-95-7

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

7
References

20211
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 143.8
[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