CID 338981

3-(1h-1,3-benzodiazol-2-yl)-1,1,1-trifluoropropan-2-one

Structural Information

Molecular Formula
C10H7F3N2O
SMILES
C1=CC=C2C(=C1)NC(=N2)CC(=O)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)8(16)5-9-14-6-3-1-2-4-7(6)15-9/h1-4H,5H2,(H,14,15)
InChIKey
HJYPHXMVQPUHIO-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

228.05104 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.058316 143.9
[M+Na]+ 251.040258 154.5
[M-H]- 227.043764 141.3
[M+NH4]+ 246.084863 161.6
[M+K]+ 267.014198 149.8
[M+H-H2O]+ 211.048300 134.9
[M+HCOO]- 273.049241 160.8
[M+CH3COO]- 287.064891 185.2
[M+Na-2H]- 249.025706 149.8
[M]+ 228.05049142 140.9
[M]- 228.05158858 140.9
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