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 161.6
[M+Na]+ 310.09106 167.8
[M-H]- 286.09456 166.4
[M+NH4]+ 305.13566 173.0
[M+K]+ 326.06500 160.5
[M+H-H2O]+ 270.09910 156.5
[M+HCOO]- 332.10004 186.1
[M+CH3COO]- 346.11569 199.6
[M+Na-2H]- 308.07651 169.8
[M]+ 287.10129 159.5
[M]- 287.10239 159.5
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.