CID 9947631

Ec 609-304-3

Structural Information

Molecular Formula
C15H12ClF2N3O2S
SMILES
COC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC(F)F)Cl
InChI
InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)
InChIKey
SEHIARBDRGKABK-UHFFFAOYSA-N
Compound name
2-[(4-chloro-3-methoxypyridin-2-yl)methylsulfanyl]-6-(difluoromethoxy)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

371.03067 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03795 175.3
[M+Na]+ 394.01989 187.7
[M-H]- 370.02339 176.4
[M+NH4]+ 389.06449 187.8
[M+K]+ 409.99383 180.2
[M+H-H2O]+ 354.02793 166.0
[M+HCOO]- 416.02887 183.8
[M+CH3COO]- 430.04452 185.7
[M+Na-2H]- 392.00534 175.7
[M]+ 371.03012 181.8
[M]- 371.03122 181.8
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