CID 154699938

Ns00117657

Structural Information

Molecular Formula
C16H15F2N3O5S
SMILES
COC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OCO
InChI
InChI=1S/C16H15F2N3O5S/c1-24-14-12(19-5-4-13(14)25-8-22)7-27(23)16-20-10-3-2-9(26-15(17)18)6-11(10)21-16/h2-6,15,22H,7-8H2,1H3,(H,20,21)
InChIKey
RWTUXUHGTKVBCL-UHFFFAOYSA-N
Compound name
[2-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfinylmethyl]-3-methoxypyridin-4-yl]oxymethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.07004 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07732 183.5
[M+Na]+ 422.05926 193.1
[M-H]- 398.06276 183.2
[M+NH4]+ 417.10386 192.5
[M+K]+ 438.03320 188.0
[M+H-H2O]+ 382.06730 173.6
[M+HCOO]- 444.06824 194.3
[M+CH3COO]- 458.08389 213.7
[M+Na-2H]- 420.04471 183.1
[M]+ 399.06949 189.4
[M]- 399.07059 189.4
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.