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 188.3
[M+Na]+ 422.07568 199.7
[M-H]- 398.07918 187.1
[M+NH4]+ 417.12028 198.1
[M+K]+ 438.04962 192.5
[M+H-H2O]+ 382.08372 178.4
[M+HCOO]- 444.08466 196.8
[M+CH3COO]- 458.10031 215.1
[M+Na-2H]- 420.06113 187.6
[M]+ 399.08591 191.0
[M]- 399.08701 191.0
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.