CID 23655654

953787-55-8

Structural Information

Molecular Formula
C16H15F2N3O6S
SMILES
COC1=C(C(=[N+](C=C1)[O-])CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
InChI
InChI=1S/C16H15F2N3O6S/c1-25-13-5-6-21(22)12(14(13)26-2)8-28(23,24)16-19-10-4-3-9(27-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20)
InChIKey
BNTHABONYHEKQR-UHFFFAOYSA-N
Compound name
6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

415.06497 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07225 189.0
[M+Na]+ 438.05419 198.6
[M-H]- 414.05769 189.3
[M+NH4]+ 433.09879 196.9
[M+K]+ 454.02813 188.7
[M+H-H2O]+ 398.06223 183.8
[M+HCOO]- 460.06317 199.8
[M+CH3COO]- 474.07882 207.7
[M+Na-2H]- 436.03964 193.3
[M]+ 415.06442 192.5
[M]- 415.06552 192.5
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

patents stripe