CID 1550131

Nsc632832

Structural Information

Molecular Formula
C22H18O5
SMILES
C1C/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)/C(=C\C4=CC5=C(C=C4)OCO5)/C1
InChI
InChI=1S/C22H18O5/c23-22-16(8-14-4-6-18-20(10-14)26-12-24-18)2-1-3-17(22)9-15-5-7-19-21(11-15)27-13-25-19/h4-11H,1-3,12-13H2/b16-8-,17-9+
InChIKey
FSKXKUGPSKOGHB-VAQFQWRASA-N
Compound name
(2E,6Z)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.11542 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12270 182.7
[M+Na]+ 385.10464 189.5
[M-H]- 361.10814 196.1
[M+NH4]+ 380.14924 194.8
[M+K]+ 401.07858 188.3
[M+H-H2O]+ 345.11268 177.5
[M+HCOO]- 407.11362 197.1
[M+CH3COO]- 421.12927 193.6
[M+Na-2H]- 383.09009 183.2
[M]+ 362.11487 182.8
[M]- 362.11597 182.8
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.