CID 71635825

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

Structural Information

Molecular Formula
C12H15N5O2
SMILES
C1CNCCN(C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H15N5O2/c18-17(19)9-2-3-10-11(8-9)15-12(14-10)16-6-1-4-13-5-7-16/h2-3,8,13H,1,4-7H2,(H,14,15)
InChIKey
ILUQVFHONGBQLT-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-1-yl)-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1226 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12988 158.4
[M+Na]+ 284.11182 163.5
[M-H]- 260.11532 159.8
[M+NH4]+ 279.15642 169.2
[M+K]+ 300.08576 158.5
[M+H-H2O]+ 244.11986 151.7
[M+HCOO]- 306.12080 173.5
[M+CH3COO]- 320.13645 185.7
[M+Na-2H]- 282.09727 164.9
[M]+ 261.12205 148.6
[M]- 261.12315 148.6
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.