CID 45038893

1189856-53-8

Structural Information

Molecular Formula
C15H13F2N3O7S2
SMILES
COC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OS(=O)(=O)O
InChI
InChI=1S/C15H13F2N3O7S2/c1-25-13-11(18-5-4-12(13)27-29(22,23)24)7-28(21)15-19-9-3-2-8(26-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,19,20)(H,22,23,24)
InChIKey
AQQVGUHYOGVLDA-UHFFFAOYSA-N
Compound name
[2-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfinylmethyl]-3-methoxypyridin-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

449.0163 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.02358 191.2
[M+Na]+ 472.00552 200.6
[M-H]- 448.00902 190.7
[M+NH4]+ 467.05012 198.0
[M+K]+ 487.97946 195.4
[M+H-H2O]+ 432.01356 183.0
[M+HCOO]- 494.01450 196.3
[M+CH3COO]- 508.03015 218.5
[M+Na-2H]- 469.99097 192.5
[M]+ 449.01575 198.3
[M]- 449.01685 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.