CID 21985826

2-chloro-1-methyl-5-(trifluoromethyl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C9H6ClF3N2
SMILES
CN1C2=C(C=C(C=C2)C(F)(F)F)N=C1Cl
InChI
InChI=1S/C9H6ClF3N2/c1-15-7-3-2-5(9(11,12)13)4-6(7)14-8(15)10/h2-4H,1H3
InChIKey
VJXGWGPOZIZDED-UHFFFAOYSA-N
Compound name
2-chloro-1-methyl-5-(trifluoromethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

234.01717 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.02445 142.5
[M+Na]+ 257.00639 156.5
[M-H]- 233.00989 141.6
[M+NH4]+ 252.05099 162.3
[M+K]+ 272.98033 150.7
[M+H-H2O]+ 217.01443 134.1
[M+HCOO]- 279.01537 157.0
[M+CH3COO]- 293.03102 189.0
[M+Na-2H]- 254.99184 148.4
[M]+ 234.01662 143.5
[M]- 234.01772 143.5
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

patents stripe