CID 469135

Chembl22787

Structural Information

Molecular Formula
C14H10Cl2N4O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CN2C3=CC(=C(C=C3N=C2N)Cl)Cl
InChI
InChI=1S/C14H10Cl2N4O2/c15-10-5-12-13(6-11(10)16)19(14(17)18-12)7-8-2-1-3-9(4-8)20(21)22/h1-6H,7H2,(H2,17,18)
InChIKey
SIMFLNBYTDCYKF-UHFFFAOYSA-N
Compound name
5,6-dichloro-1-[(3-nitrophenyl)methyl]benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.01807 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.02535 174.3
[M+Na]+ 359.00729 184.8
[M-H]- 335.01079 178.8
[M+NH4]+ 354.05189 188.1
[M+K]+ 374.98123 173.9
[M+H-H2O]+ 319.01533 171.1
[M+HCOO]- 381.01627 189.0
[M+CH3COO]- 395.03192 204.0
[M+Na-2H]- 356.99274 179.4
[M]+ 336.01752 177.4
[M]- 336.01862 177.4
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.