CID 12607

656-49-5

Structural Information

Molecular Formula
C8H4ClF3N2
SMILES
C1=CC2=C(C=C1Cl)NC(=N2)C(F)(F)F
InChI
InChI=1S/C8H4ClF3N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
InChIKey
OQKQEDXERMELRT-UHFFFAOYSA-N
Compound name
6-chloro-2-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

220.00151 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.00879 137.8
[M+Na]+ 242.99073 150.9
[M-H]- 218.99423 135.4
[M+NH4]+ 238.03533 157.1
[M+K]+ 258.96467 144.5
[M+H-H2O]+ 202.99877 129.6
[M+HCOO]- 264.99971 151.2
[M+CH3COO]- 279.01536 182.2
[M+Na-2H]- 240.97618 144.6
[M]+ 220.00096 136.3
[M]- 220.00206 136.3
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