CID 154699938

Ns00117657

Structural Information

Molecular Formula
C16H15F2N3O5S
SMILES
COC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OCO
InChI
InChI=1S/C16H15F2N3O5S/c1-24-14-12(19-5-4-13(14)25-8-22)7-27(23)16-20-10-3-2-9(26-15(17)18)6-11(10)21-16/h2-6,15,22H,7-8H2,1H3,(H,20,21)
InChIKey
RWTUXUHGTKVBCL-UHFFFAOYSA-N
Compound name
[2-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfinylmethyl]-3-methoxy-4-pyridinyl]oxymethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

399.07004 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.077316 183.5
[M+Na]+ 422.059258 193.1
[M-H]- 398.062764 183.2
[M+NH4]+ 417.103863 192.5
[M+K]+ 438.033198 188.0
[M+H-H2O]+ 382.067300 173.6
[M+HCOO]- 444.068241 194.3
[M+CH3COO]- 458.083891 213.7
[M+Na-2H]- 420.044706 183.1
[M]+ 399.06949142 189.4
[M]- 399.07058858 189.4
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.