CID 84634123

5-chloro-2-(1,4-diazepan-1-yl)-1h-1,3-benzodiazole dihydrochloride

Structural Information

Molecular Formula
C12H15ClN4
SMILES
C1CNCCN(C1)C2=NC3=C(N2)C=C(C=C3)Cl
InChI
InChI=1S/C12H15ClN4/c13-9-2-3-10-11(8-9)16-12(15-10)17-6-1-4-14-5-7-17/h2-3,8,14H,1,4-7H2,(H,15,16)
InChIKey
SCHBYCHWOWJMNU-UHFFFAOYSA-N
Compound name
6-chloro-2-(1,4-diazepan-1-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.09853 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10581 154.4
[M+Na]+ 273.08775 162.8
[M-H]- 249.09125 154.9
[M+NH4]+ 268.13235 167.6
[M+K]+ 289.06169 159.2
[M+H-H2O]+ 233.09579 143.4
[M+HCOO]- 295.09673 164.2
[M+CH3COO]- 309.11238 163.9
[M+Na-2H]- 271.07320 158.3
[M]+ 250.09798 147.8
[M]- 250.09908 147.8
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

No patent data available for this compound.