CID 71465644

4-pentenal, 4-methyl-5-(4-methylphenyl)-, (4e)-

Structural Information

Molecular Formula
C13H16O
SMILES
CC1=CC=C(C=C1)/C=C(\C)/CCC=O
InChI
InChI=1S/C13H16O/c1-11-5-7-13(8-6-11)10-12(2)4-3-9-14/h5-10H,3-4H2,1-2H3/b12-10+
InChIKey
LBKHGAIELUNYML-ZRDIBKRKSA-N
Compound name
(E)-4-methyl-5-(4-methylphenyl)pent-4-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

222
Patents

188.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 142.4
[M+Na]+ 211.109338 149.6
[M-H]- 187.112844 145.9
[M+NH4]+ 206.153943 162.4
[M+K]+ 227.083278 146.5
[M+H-H2O]+ 171.117380 136.7
[M+HCOO]- 233.118321 165.4
[M+CH3COO]- 247.133971 185.0
[M+Na-2H]- 209.094786 146.7
[M]+ 188.11957142 143.6
[M]- 188.12066858 143.6
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