CID 154699570

2-[(r)-[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1h-benzimidazole

Structural Information

Molecular Formula
C17H16F3N3O2S
SMILES
CC1=CC(=C(C(=N1)C[S@@](=O)C2=NC3=CC=CC=C3N2)C)OCC(F)(F)F
InChI
InChI=1S/C17H16F3N3O2S/c1-10-7-15(25-9-17(18,19)20)11(2)14(21-10)8-26(24)16-22-12-5-3-4-6-13(12)23-16/h3-7H,8-9H2,1-2H3,(H,22,23)/t26-/m1/s1
InChIKey
DQJZOUNZNYHEBV-AREMUKBSSA-N
Compound name
2-[(R)-[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

383.09152 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.098796 185.2
[M+Na]+ 406.080738 196.6
[M-H]- 382.084244 185.0
[M+NH4]+ 401.125343 196.2
[M+K]+ 422.054678 189.4
[M+H-H2O]+ 366.088780 174.7
[M+HCOO]- 428.089721 195.0
[M+CH3COO]- 442.105371 214.0
[M+Na-2H]- 404.066186 185.1
[M]+ 383.09097142 187.9
[M]- 383.09206858 187.9
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

No patent data available for this compound.