CID 154699614

Ns00117370

Structural Information

Molecular Formula
C17H16F3N3O3S
SMILES
CC1=CC(=C(C(=N1)C[S@@](=O)C2=NC3=C(N2)C=CC=C3O)C)OCC(F)(F)F
InChI
InChI=1S/C17H16F3N3O3S/c1-9-6-14(26-8-17(18,19)20)10(2)12(21-9)7-27(25)16-22-11-4-3-5-13(24)15(11)23-16/h3-6,24H,7-8H2,1-2H3,(H,22,23)/t27-/m1/s1
InChIKey
GJTJOZQYAJLAKN-HHHXNRCGSA-N
Compound name
2-[(R)-[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.08646 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09374 189.4
[M+Na]+ 422.07568 198.8
[M+NH4]+ 417.12028 192.4
[M+K]+ 438.04962 194.3
[M-H]- 398.07918 185.6
[M+Na-2H]- 420.06113 191.6
[M]+ 399.08591 189.7
[M]- 399.08701 189.7
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.