CID 135618621

Brn 0896106

Structural Information

Molecular Formula
C12H11N5O4
SMILES
CC1=CC(=O)NC(=N1)NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N5O4/c1-7-6-10(18)15-11(13-7)16-12(19)14-8-2-4-9(5-3-8)17(20)21/h2-6H,1H3,(H3,13,14,15,16,18,19)
InChIKey
HHELJEJBYUYOPU-UHFFFAOYSA-N
Compound name
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.08112 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08840 158.7
[M+Na]+ 312.07034 165.0
[M-H]- 288.07384 162.4
[M+NH4]+ 307.11494 169.2
[M+K]+ 328.04428 157.1
[M+H-H2O]+ 272.07838 153.9
[M+HCOO]- 334.07932 182.5
[M+CH3COO]- 348.09497 195.5
[M+Na-2H]- 310.05579 167.3
[M]+ 289.08057 155.2
[M]- 289.08167 155.2
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

No patent data available for this compound.