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-methoxy-4-pyridinyl] 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]+ 450.023576 191.2
[M+Na]+ 472.005518 200.6
[M-H]- 448.009024 190.7
[M+NH4]+ 467.050123 198.0
[M+K]+ 487.979458 195.4
[M+H-H2O]+ 432.013560 183.0
[M+HCOO]- 494.014501 196.3
[M+CH3COO]- 508.030151 218.5
[M+Na-2H]- 469.990966 192.5
[M]+ 449.01575142 198.3
[M]- 449.01684858 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

literature stripe

Patent stripe

No patent data available for this compound.