CID 9850056

Dtxsid6048171

Structural Information

Molecular Formula
C30H22ClF3N2O2
SMILES
CC1=CC2=C(C=C1)OC(=C2C3=CC=C(C=C3)Cl)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5F)F)F
InChI
InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)
InChIKey
GJRPAGNTTAPJCC-UHFFFAOYSA-N
Compound name
1-benzyl-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

29
Patents

534.1322 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.13948 233.4
[M+Na]+ 557.12142 243.2
[M-H]- 533.12492 245.5
[M+NH4]+ 552.16602 241.0
[M+K]+ 573.09536 235.5
[M+H-H2O]+ 517.12946 219.8
[M+HCOO]- 579.13040 249.5
[M+CH3COO]- 593.14605 241.5
[M+Na-2H]- 555.10687 230.3
[M]+ 534.13165 238.1
[M]- 534.13275 238.1
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.