CID 154699880

2-[[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfonyl]-1h-benzimidazole

Structural Information

Molecular Formula
C17H16F3N3O3S
SMILES
CC1=CC(=C(C(=N1)CS(=O)(=O)C2=NC3=CC=CC=C3N2)C)OCC(F)(F)F
InChI
InChI=1S/C17H16F3N3O3S/c1-10-7-15(26-9-17(18,19)20)11(2)14(21-10)8-27(24,25)16-22-12-5-3-4-6-13(12)23-16/h3-7H,8-9H2,1-2H3,(H,22,23)
InChIKey
PQOKUEVEGVMXIV-UHFFFAOYSA-N
Compound name
2-[[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.08646 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09374 190.8
[M+Na]+ 422.07568 202.7
[M-H]- 398.07918 190.8
[M+NH4]+ 417.12028 201.1
[M+K]+ 438.04962 195.7
[M+H-H2O]+ 382.08372 180.6
[M+HCOO]- 444.08466 200.3
[M+CH3COO]- 458.10031 215.1
[M+Na-2H]- 420.06113 192.9
[M]+ 399.08591 194.0
[M]- 399.08701 194.0
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.