CID 4131859

57083-25-7

Structural Information

Molecular Formula
C21H20O
SMILES
CC1=CC=C(C=C1)C=C2CCCC(=CC3=CC=CC=C3)C2=O
InChI
InChI=1S/C21H20O/c1-16-10-12-18(13-11-16)15-20-9-5-8-19(21(20)22)14-17-6-3-2-4-7-17/h2-4,6-7,10-15H,5,8-9H2,1H3
InChIKey
XDIRNKKHCXQCNK-UHFFFAOYSA-N
Compound name
2-benzylidene-6-[(4-methylphenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.15143 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15871 169.3
[M+Na]+ 311.14065 174.9
[M-H]- 287.14415 178.1
[M+NH4]+ 306.18525 184.4
[M+K]+ 327.11459 168.1
[M+H-H2O]+ 271.14869 160.5
[M+HCOO]- 333.14963 189.1
[M+CH3COO]- 347.16528 201.8
[M+Na-2H]- 309.12610 170.8
[M]+ 288.15088 164.0
[M]- 288.15198 164.0
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.