CID 154699880

2-[[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]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)-2-pyridinyl]methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
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]+ 400.093736 190.8
[M+Na]+ 422.075678 202.7
[M-H]- 398.079184 190.8
[M+NH4]+ 417.120283 201.1
[M+K]+ 438.049618 195.7
[M+H-H2O]+ 382.083720 180.6
[M+HCOO]- 444.084661 200.3
[M+CH3COO]- 458.100311 215.1
[M+Na-2H]- 420.061126 192.9
[M]+ 399.08591142 194.0
[M]- 399.08700858 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.