CID 282496

100447-42-5

Structural Information

Molecular Formula
C11H7ClF3N3
SMILES
C1=CC2=C(C=C1Cl)N(C(=N2)C(F)(F)F)CCC#N
InChI
InChI=1S/C11H7ClF3N3/c12-7-2-3-8-9(6-7)18(5-1-4-16)10(17-8)11(13,14)15/h2-3,6H,1,5H2
InChIKey
AJPZCTSYFUBAHN-UHFFFAOYSA-N
Compound name
3-[6-chloro-2-(trifluoromethyl)benzimidazol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.02805 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.03533 152.2
[M+Na]+ 296.01727 166.2
[M-H]- 272.02077 150.0
[M+NH4]+ 291.06187 168.0
[M+K]+ 311.99121 159.0
[M+H-H2O]+ 256.02531 136.5
[M+HCOO]- 318.02625 163.1
[M+CH3COO]- 332.04190 206.7
[M+Na-2H]- 294.00272 156.5
[M]+ 273.02750 148.2
[M]- 273.02860 148.2
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.