CID 5482280

L-622,299

Structural Information

Molecular Formula
C11H9ClN8O2
SMILES
C1=C(C=C(C2=C1NC(=N2)NC3=NC(=CC(=N3)N)N)[N+](=O)[O-])Cl
InChI
InChI=1S/C11H9ClN8O2/c12-4-1-5-9(6(2-4)20(21)22)18-10(15-5)19-11-16-7(13)3-8(14)17-11/h1-3H,(H6,13,14,15,16,17,18,19)
InChIKey
JYDFUDLYHOHWSX-UHFFFAOYSA-N
Compound name
2-N-(6-chloro-4-nitro-1H-benzimidazol-2-yl)pyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.0537 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06098 163.3
[M+Na]+ 343.04292 172.8
[M-H]- 319.04642 165.5
[M+NH4]+ 338.08752 173.2
[M+K]+ 359.01686 162.1
[M+H-H2O]+ 303.05096 158.7
[M+HCOO]- 365.05190 181.9
[M+CH3COO]- 379.06755 203.8
[M+Na-2H]- 341.02837 172.6
[M]+ 320.05315 161.2
[M]- 320.05425 161.2
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.