CID 28303593

2-{1-[(2-chlorophenyl)methyl]-1h-1,3-benzodiazol-2-yl}ethan-1-amine dihydrochloride

Structural Information

Molecular Formula
C16H16ClN3
SMILES
C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCN)Cl
InChI
InChI=1S/C16H16ClN3/c17-13-6-2-1-5-12(13)11-20-15-8-4-3-7-14(15)19-16(20)9-10-18/h1-8H,9-11,18H2
InChIKey
UUPOXACGKQBSTK-UHFFFAOYSA-N
Compound name
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

285.10327 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.110546 165.5
[M+Na]+ 308.092488 176.4
[M-H]- 284.095994 170.4
[M+NH4]+ 303.137093 182.1
[M+K]+ 324.066428 168.7
[M+H-H2O]+ 268.100530 156.9
[M+HCOO]- 330.101471 184.3
[M+CH3COO]- 344.117121 177.6
[M+Na-2H]- 306.077936 170.5
[M]+ 285.10272142 168.9
[M]- 285.10381858 168.9
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.