CID 10528856

Sp13

Structural Information

Molecular Formula
C24H18F6O4
SMILES
COC1=C(C(=O)C(=C(C=C1C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)OC)OC
InChI
InChI=1S/C24H18F6O4/c1-32-20-17(13-4-8-15(9-5-13)23(25,26)27)12-18(21(33-2)22(34-3)19(20)31)14-6-10-16(11-7-14)24(28,29)30/h4-12H,1-3H3
InChIKey
JWDJXRZPLOXNRY-UHFFFAOYSA-N
Compound name
2,3,7-trimethoxy-4,6-bis[4-(trifluoromethyl)phenyl]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

586
Patents

484.11093 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.11821 199.8
[M+Na]+ 507.10015 209.0
[M-H]- 483.10365 204.3
[M+NH4]+ 502.14475 207.5
[M+K]+ 523.07409 209.9
[M+H-H2O]+ 467.10819 188.0
[M+HCOO]- 529.10913 213.1
[M+CH3COO]- 543.12478 237.4
[M+Na-2H]- 505.08560 199.0
[M]+ 484.11038 196.6
[M]- 484.11148 196.6
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