CID 111222

6502-23-4

Structural Information

Molecular Formula
C13H16O
SMILES
CC(C)C1=CC=CC=C1C=C(C)C=O
InChI
InChI=1S/C13H16O/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14/h4-10H,1-3H3
InChIKey
BHGPJFYAYGPWHG-UHFFFAOYSA-N
Compound name
2-methyl-3-(2-propan-2-ylphenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

188.12012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 142.4
[M+Na]+ 211.10934 149.2
[M-H]- 187.11284 145.9
[M+NH4]+ 206.15394 162.3
[M+K]+ 227.08328 146.7
[M+H-H2O]+ 171.11738 136.7
[M+HCOO]- 233.11832 164.3
[M+CH3COO]- 247.13397 185.9
[M+Na-2H]- 209.09479 145.4
[M]+ 188.11957 142.9
[M]- 188.12067 142.9
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

No patent data available for this compound.