CID 5481386

Chembl81294

Structural Information

Molecular Formula
C19H20N6O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H20N6O2/c1-2-14-17(18(20)24-19(21)23-14)13-8-9-15(16(10-13)25(26)27)22-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24)
InChIKey
AKHJHGFAKBSNDF-UHFFFAOYSA-N
Compound name
5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

364.16476 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.17204 184.2
[M+Na]+ 387.15398 189.5
[M-H]- 363.15748 190.9
[M+NH4]+ 382.19858 191.4
[M+K]+ 403.12792 179.2
[M+H-H2O]+ 347.16202 177.1
[M+HCOO]- 409.16296 208.0
[M+CH3COO]- 423.17861 219.3
[M+Na-2H]- 385.13943 190.3
[M]+ 364.16421 179.9
[M]- 364.16531 179.9
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

patents stripe