CID 341272

71552-34-6

Structural Information

Molecular Formula
C12H13N5O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H13N5O2/c1-2-9-10(11(13)16-12(14)15-9)7-3-5-8(6-4-7)17(18)19/h3-6H,2H2,1H3,(H4,13,14,15,16)
InChIKey
MABNISKVRMEKMS-UHFFFAOYSA-N
Compound name
6-ethyl-5-(4-nitrophenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

259.10693 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11421 155.9
[M+Na]+ 282.09615 163.7
[M-H]- 258.09965 160.1
[M+NH4]+ 277.14075 168.4
[M+K]+ 298.07009 155.3
[M+H-H2O]+ 242.10419 151.4
[M+HCOO]- 304.10513 180.2
[M+CH3COO]- 318.12078 195.8
[M+Na-2H]- 280.08160 162.9
[M]+ 259.10638 152.2
[M]- 259.10748 152.2
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