CID 21032391

624742-53-6

Structural Information

Molecular Formula
C17H17F2N3O4S
SMILES
CN1C2=C(C=C(C=C2)OC(F)F)N=C1S(=O)CC3=NC=CC(=C3OC)OC
InChI
InChI=1S/C17H17F2N3O4S/c1-22-13-5-4-10(26-16(18)19)8-11(13)21-17(22)27(23)9-12-15(25-3)14(24-2)6-7-20-12/h4-8,16H,9H2,1-3H3
InChIKey
NQWYXCHABHQOMJ-UHFFFAOYSA-N
Compound name
5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1-methylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

397.0908 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09808 186.8
[M+Na]+ 420.08002 198.1
[M-H]- 396.08352 189.5
[M+NH4]+ 415.12462 197.8
[M+K]+ 436.05396 193.6
[M+H-H2O]+ 380.08806 176.4
[M+HCOO]- 442.08900 200.0
[M+CH3COO]- 456.10465 220.1
[M+Na-2H]- 418.06547 185.4
[M]+ 397.09025 195.5
[M]- 397.09135 195.5
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