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)-2-pyridinyl]methylsulfinyl]-1H-benzimidazol-4-ol
Related CIDs

2D Structure

compound 2d structure
2
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]+ 400.093736 188.3
[M+Na]+ 422.075678 199.7
[M-H]- 398.079184 187.1
[M+NH4]+ 417.120283 198.1
[M+K]+ 438.049618 192.5
[M+H-H2O]+ 382.083720 178.4
[M+HCOO]- 444.084661 196.8
[M+CH3COO]- 458.100311 215.1
[M+Na-2H]- 420.061126 187.6
[M]+ 399.08591142 191.0
[M]- 399.08700858 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.