CID 708335

2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C14H10ClFN2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=C(C=CC=C3Cl)F
InChI
InChI=1S/C14H10ClFN2S/c15-10-4-3-5-11(16)9(10)8-19-14-17-12-6-1-2-7-13(12)18-14/h1-7H,8H2,(H,17,18)
InChIKey
DGYWDSRSPLSOPJ-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

292.0237 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03098 159.3
[M+Na]+ 315.01292 172.3
[M-H]- 291.01642 162.8
[M+NH4]+ 310.05752 176.5
[M+K]+ 330.98686 163.8
[M+H-H2O]+ 275.02096 151.8
[M+HCOO]- 337.02190 171.1
[M+CH3COO]- 351.03755 171.6
[M+Na-2H]- 312.99837 162.0
[M]+ 292.02315 163.4
[M]- 292.02425 163.4
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

No patent data available for this compound.