CID 70693563

Chembl2110248

Structural Information

Molecular Formula
C17H16FN3O2S
SMILES
C1CC1COC2=CC(=NC=C2)C[S@](=O)C3=NC4=C(N3)C=C(C=C4)F
InChI
InChI=1S/C17H16FN3O2S/c18-12-3-4-15-16(7-12)21-17(20-15)24(22)10-13-8-14(5-6-19-13)23-9-11-1-2-11/h3-8,11H,1-2,9-10H2,(H,20,21)/t24-/m0/s1
InChIKey
DIUOJMLXZJHNDR-DEOSSOPVSA-N
Compound name
2-[(S)-[4-(cyclopropylmethoxy)pyridin-2-yl]methylsulfinyl]-6-fluoro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.09473 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10201 175.9
[M+Na]+ 368.08395 187.6
[M-H]- 344.08745 181.0
[M+NH4]+ 363.12855 183.4
[M+K]+ 384.05789 179.6
[M+H-H2O]+ 328.09199 166.7
[M+HCOO]- 390.09293 190.4
[M+CH3COO]- 404.10858 185.8
[M+Na-2H]- 366.06940 176.8
[M]+ 345.09418 181.4
[M]- 345.09528 181.4
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.