CID 9799341

102625-64-9

Structural Information

Molecular Formula
C16H15F2N3O3S
SMILES
COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
InChI
InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChIKey
UKILEIRWOYBGEJ-UHFFFAOYSA-N
Compound name
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

298
Patents

367.08023 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08751 178.9
[M+Na]+ 390.06945 189.9
[M-H]- 366.07295 179.9
[M+NH4]+ 385.11405 190.5
[M+K]+ 406.04339 184.1
[M+H-H2O]+ 350.07749 168.8
[M+HCOO]- 412.07843 191.8
[M+CH3COO]- 426.09408 211.3
[M+Na-2H]- 388.05490 179.3
[M]+ 367.07968 185.0
[M]- 367.08078 185.0
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

patents stripe