CID 44435514

Chembl241752

Structural Information

Molecular Formula
C21H10ClF3N2O2
SMILES
C1=CC=C2C(=C1)N=C(O2)/C(=C/C3=CC=C(O3)C4=C(C=CC=C4Cl)C(F)(F)F)/C#N
InChI
InChI=1S/C21H10ClF3N2O2/c22-15-5-3-4-14(21(23,24)25)19(15)18-9-8-13(28-18)10-12(11-26)20-27-16-6-1-2-7-17(16)29-20/h1-10H/b12-10+
InChIKey
YYUPGIBQTWODBQ-ZRDIBKRKSA-N
Compound name
(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.0383 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04558 196.6
[M+Na]+ 437.02752 210.9
[M-H]- 413.03102 201.4
[M+NH4]+ 432.07212 206.8
[M+K]+ 453.00146 201.7
[M+H-H2O]+ 397.03556 179.9
[M+HCOO]- 459.03650 206.4
[M+CH3COO]- 473.05215 205.3
[M+Na-2H]- 435.01297 196.0
[M]+ 414.03775 194.6
[M]- 414.03885 194.6
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

No patent data available for this compound.