CID 427575

Nsc212329

Structural Information

Molecular Formula
C17H15ClN6O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN6O2/c18-11-6-4-10(5-7-11)15-14(22-17(20)23-16(15)19)9-21-12-2-1-3-13(8-12)24(25)26/h1-8,21H,9H2,(H4,19,20,22,23)
InChIKey
JDVYARRHRBLRRB-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-6-[(3-nitroanilino)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.0945 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10178 183.6
[M+Na]+ 393.08372 190.2
[M-H]- 369.08722 190.1
[M+NH4]+ 388.12832 191.4
[M+K]+ 409.05766 179.1
[M+H-H2O]+ 353.09176 177.6
[M+HCOO]- 415.09270 203.4
[M+CH3COO]- 429.10835 216.9
[M+Na-2H]- 391.06917 189.9
[M]+ 370.09395 181.1
[M]- 370.09505 181.1
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.