CID 9818465

Smp-300

Structural Information

Molecular Formula
C15H15ClN4O2
SMILES
C1CCN2C(=CC3=C(C=CC(=C32)C(=O)C1)Cl)C(=O)N=C(N)N
InChI
InChI=1S/C15H15ClN4O2/c16-10-5-4-8-12(21)3-1-2-6-20-11(7-9(10)13(8)20)14(22)19-15(17)18/h4-5,7H,1-3,6H2,(H4,17,18,19,22)
InChIKey
MDESKYMLUOCSHR-UHFFFAOYSA-N
Compound name
5-chloro-N-(diaminomethylidene)-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

318.08835 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09563 177.8
[M+Na]+ 341.07757 183.3
[M-H]- 317.08107 179.9
[M+NH4]+ 336.12217 185.6
[M+K]+ 357.05151 181.8
[M+H-H2O]+ 301.08561 173.5
[M+HCOO]- 363.08655 185.2
[M+CH3COO]- 377.10220 181.4
[M+Na-2H]- 339.06302 175.4
[M]+ 318.08780 177.8
[M]- 318.08890 177.8
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

patents stripe