CID 390787

Nsc688721

Structural Information

Molecular Formula
C12H14N6O2
SMILES
CCOC1=CC=C(C=C1)NC2=NC(=NC(=C2N=O)N)N
InChI
InChI=1S/C12H14N6O2/c1-2-20-8-5-3-7(4-6-8)15-11-9(18-19)10(13)16-12(14)17-11/h3-6H,2H2,1H3,(H5,13,14,15,16,17)
InChIKey
MBBRQEWKJBRPEO-UHFFFAOYSA-N
Compound name
4-N-(4-ethoxyphenyl)-5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.11783 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12511 160.5
[M+Na]+ 297.10705 168.8
[M-H]- 273.11055 166.1
[M+NH4]+ 292.15165 173.2
[M+K]+ 313.08099 165.6
[M+H-H2O]+ 257.11509 150.4
[M+HCOO]- 319.11603 187.8
[M+CH3COO]- 333.13168 211.4
[M+Na-2H]- 295.09250 167.2
[M]+ 274.11728 160.7
[M]- 274.11838 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.