CID 154700077

Ns00117787

Structural Information

Molecular Formula
C17H16FN3O3S
SMILES
C1CC1COC2=CC(=NC=C2)CS(=O)C3=NC4=CC(=C(C=C4N3)F)O
InChI
InChI=1S/C17H16FN3O3S/c18-13-6-14-15(7-16(13)22)21-17(20-14)25(23)9-11-5-12(3-4-19-11)24-8-10-1-2-10/h3-7,10,22H,1-2,8-9H2,(H,20,21)
InChIKey
XDFQGBNGMWAJQY-UHFFFAOYSA-N
Compound name
2-[[4-(cyclopropylmethoxy)-2-pyridinyl]methylsulfinyl]-6-fluoro-1H-benzimidazol-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

361.08963 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.096906 178.0
[M+Na]+ 384.078848 189.8
[M-H]- 360.082354 182.2
[M+NH4]+ 379.123453 184.4
[M+K]+ 400.052788 181.3
[M+H-H2O]+ 344.086890 169.5
[M+HCOO]- 406.087831 191.1
[M+CH3COO]- 420.103481 187.4
[M+Na-2H]- 382.064296 178.3
[M]+ 361.08908142 183.7
[M]- 361.09017858 183.7
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.