CID 3878083

Nsc212459

Structural Information

Molecular Formula
C11H9ClN6O3
SMILES
C1=CC(=C(C=C1C(=O)NC2=C(N=CN=C2N)N)[N+](=O)[O-])Cl
InChI
InChI=1S/C11H9ClN6O3/c12-6-2-1-5(3-7(6)18(20)21)11(19)17-8-9(13)15-4-16-10(8)14/h1-4H,(H,17,19)(H4,13,14,15,16)
InChIKey
MLXPDGQQGJNNAT-UHFFFAOYSA-N
Compound name
4-chloro-N-(4,6-diaminopyrimidin-5-yl)-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.04248 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04976 163.4
[M+Na]+ 331.03170 170.7
[M-H]- 307.03520 167.4
[M+NH4]+ 326.07630 174.0
[M+K]+ 347.00564 162.0
[M+H-H2O]+ 291.03974 159.5
[M+HCOO]- 353.04068 183.7
[M+CH3COO]- 367.05633 203.2
[M+Na-2H]- 329.01715 169.9
[M]+ 308.04193 160.7
[M]- 308.04303 160.7
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.