CID 86656518

Schembl2240466

Structural Information

Molecular Formula
C14H18O
SMILES
CC1=CC=C(C=C1)/C=C(\C)/CC(C)C=O
InChI
InChI=1S/C14H18O/c1-11-4-6-14(7-5-11)9-12(2)8-13(3)10-15/h4-7,9-10,13H,8H2,1-3H3/b12-9+
InChIKey
PSHDYEFVSVGEDM-FMIVXFBMSA-N
Compound name
(E)-2,4-dimethyl-5-(4-methylphenyl)pent-4-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

202.13577 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.14305 147.1
[M+Na]+ 225.12499 153.6
[M-H]- 201.12849 150.5
[M+NH4]+ 220.16959 166.5
[M+K]+ 241.09893 150.7
[M+H-H2O]+ 185.13303 141.2
[M+HCOO]- 247.13397 168.7
[M+CH3COO]- 261.14962 188.9
[M+Na-2H]- 223.11044 149.6
[M]+ 202.13522 148.0
[M]- 202.13632 148.0
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.