CID 3004411

Nsc650962

Structural Information

Molecular Formula
C22H22O
SMILES
C/C(=C/1\C(=O)/C(=C(/C2=CC=CC=C2)\C)/CCC1)/C3=CC=CC=C3
InChI
InChI=1S/C22H22O/c1-16(18-10-5-3-6-11-18)20-14-9-15-21(22(20)23)17(2)19-12-7-4-8-13-19/h3-8,10-13H,9,14-15H2,1-2H3/b20-16+,21-17+
InChIKey
KSRIHQAATHFAEP-NWILIBCHSA-N
Compound name
(2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.16705 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.17433 173.6
[M+Na]+ 325.15627 177.2
[M-H]- 301.15977 182.0
[M+NH4]+ 320.20087 187.7
[M+K]+ 341.13021 171.2
[M+H-H2O]+ 285.16431 164.8
[M+HCOO]- 347.16525 191.1
[M+CH3COO]- 361.18090 205.3
[M+Na-2H]- 323.14172 173.0
[M]+ 302.16650 167.1
[M]- 302.16760 167.1
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.