CID 154699570

2-[(r)-[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]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)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
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]+ 384.09880 185.2
[M+Na]+ 406.08074 196.6
[M-H]- 382.08424 185.0
[M+NH4]+ 401.12534 196.2
[M+K]+ 422.05468 189.4
[M+H-H2O]+ 366.08878 174.7
[M+HCOO]- 428.08972 195.0
[M+CH3COO]- 442.10537 214.0
[M+Na-2H]- 404.06619 185.1
[M]+ 383.09097 187.9
[M]- 383.09207 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.