CID 3008637

N2,n4-bis(4-nitrophenyl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C16H12N6O4
SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H12N6O4/c23-21(24)13-5-1-11(2-6-13)18-15-9-10-17-16(20-15)19-12-3-7-14(8-4-12)22(25)26/h1-10H,(H2,17,18,19,20)
InChIKey
IQHAKSIJXVNAEJ-UHFFFAOYSA-N
Compound name
2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.092 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09928 173.0
[M+Na]+ 375.08122 175.8
[M-H]- 351.08472 179.9
[M+NH4]+ 370.12582 179.2
[M+K]+ 391.05516 163.2
[M+H-H2O]+ 335.08926 169.9
[M+HCOO]- 397.09020 197.8
[M+CH3COO]- 411.10585 206.2
[M+Na-2H]- 373.06667 185.1
[M]+ 352.09145 167.5
[M]- 352.09255 167.5
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.