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

literature stripe

Patent stripe

patents stripe