CID 68774

Benclonidine

Structural Information

Molecular Formula
C16H13Cl2N3O
SMILES
C1CN(C(=N1)NC2=C(C=CC=C2Cl)Cl)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H13Cl2N3O/c17-12-7-4-8-13(18)14(12)20-16-19-9-10-21(16)15(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
InChIKey
YHEMKMZUJKPOCO-UHFFFAOYSA-N
Compound name
[2-(2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

333.04358 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05086 175.2
[M+Na]+ 356.03280 184.1
[M-H]- 332.03630 181.6
[M+NH4]+ 351.07740 188.8
[M+K]+ 372.00674 176.7
[M+H-H2O]+ 316.04084 166.0
[M+HCOO]- 378.04178 187.4
[M+CH3COO]- 392.05743 185.6
[M+Na-2H]- 354.01825 176.5
[M]+ 333.04303 176.6
[M]- 333.04413 176.6
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