CID 134815676

(e)-2-(1h-benzimidazol-2-yl)-3-[5-[2-chloro-6-(trifluoromethyl)phenyl]-2-furyl]prop-2-enenitrile

Structural Information

Molecular Formula
C21H11ClF3N3O
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(O3)C4=C(C=CC=C4Cl)C(F)(F)F)/C#N
InChI
InChI=1S/C21H11ClF3N3O/c22-15-5-3-4-14(21(23,24)25)19(15)18-9-8-13(29-18)10-12(11-26)20-27-16-6-1-2-7-17(16)28-20/h1-10H,(H,27,28)/b12-10+
InChIKey
XVQVQQUIYAUZDX-ZRDIBKRKSA-N
Compound name
(E)-2-(1H-benzimidazol-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

413.05426 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.06154 196.8
[M+Na]+ 436.04348 210.2
[M-H]- 412.04698 198.6
[M+NH4]+ 431.08808 206.2
[M+K]+ 452.01742 199.0
[M+H-H2O]+ 396.05152 179.1
[M+HCOO]- 458.05246 204.6
[M+CH3COO]- 472.06811 204.2
[M+Na-2H]- 434.02893 195.2
[M]+ 413.05371 191.8
[M]- 413.05481 191.8
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.