CID 199514

Brn 0308365

Structural Information

Molecular Formula
C13H13N5O3
SMILES
CC1=CC(=NC(=N1)NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C13H13N5O3/c1-8-7-9(2)15-12(14-8)17-13(19)16-10-3-5-11(6-4-10)18(20)21/h3-7H,1-2H3,(H2,14,15,16,17,19)
InChIKey
HYKDTXOZJZCRBV-UHFFFAOYSA-N
Compound name
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.10184 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10912 161.7
[M+Na]+ 310.09106 174.6
[M+NH4]+ 305.13566 167.6
[M+K]+ 326.06500 171.9
[M-H]- 286.09456 166.3
[M+Na-2H]- 308.07651 169.3
[M]+ 287.10129 164.4
[M]- 287.10239 164.4
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.