CID 10620866

Schembl29357650

Structural Information

Molecular Formula
C24H18N2O4
SMILES
COC1=C(C(=O)C(=C(C=C1C2=CC=CC(=C2)C#N)C3=CC=CC(=C3)C#N)OC)OC
InChI
InChI=1S/C24H18N2O4/c1-28-22-19(17-8-4-6-15(10-17)13-25)12-20(18-9-5-7-16(11-18)14-26)23(29-2)24(30-3)21(22)27/h4-12H,1-3H3
InChIKey
JZCXVCQBYJIHPJ-UHFFFAOYSA-N
Compound name
3-[3-(3-cyanophenyl)-4,6,7-trimethoxy-5-oxocyclohepta-1,3,6-trien-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

534
Patents

398.12665 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13393 196.9
[M+Na]+ 421.11587 207.0
[M-H]- 397.11937 203.5
[M+NH4]+ 416.16047 203.6
[M+K]+ 437.08981 204.2
[M+H-H2O]+ 381.12391 181.2
[M+HCOO]- 443.12485 208.4
[M+CH3COO]- 457.14050 241.7
[M+Na-2H]- 419.10132 194.4
[M]+ 398.12610 191.0
[M]- 398.12720 191.0
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