CID 5376805

1,4-bis(p-tolyl)-1,3-butadiene

Structural Information

Molecular Formula
C18H18
SMILES
CC1=CC=C(C=C1)/C=C/C=C/C2=CC=C(C=C2)C
InChI
InChI=1S/C18H18/c1-15-7-11-17(12-8-15)5-3-4-6-18-13-9-16(2)10-14-18/h3-14H,1-2H3/b5-3+,6-4+
InChIKey
KGLYHHCCIBZMLN-GGWOSOGESA-N
Compound name
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

234.14085 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14813 154.8
[M+Na]+ 257.13007 162.5
[M-H]- 233.13357 161.4
[M+NH4]+ 252.17467 173.0
[M+K]+ 273.10401 156.5
[M+H-H2O]+ 217.13811 147.6
[M+HCOO]- 279.13905 178.4
[M+CH3COO]- 293.15470 193.4
[M+Na-2H]- 255.11552 159.5
[M]+ 234.14030 154.6
[M]- 234.14140 154.6
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

patents stripe