CID 4043031

622-69-5

Structural Information

Molecular Formula
C13H12N6O5
SMILES
C1=CC(=CC=C1NNC(=O)NNC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H12N6O5/c20-13(16-14-9-1-5-11(6-2-9)18(21)22)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14-15H,(H2,16,17,20)
InChIKey
CEMQVKAEUMRRQJ-UHFFFAOYSA-N
Compound name
1,3-bis(4-nitroanilino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

332.0869 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09418 172.3
[M+Na]+ 355.07612 181.8
[M+NH4]+ 350.12072 177.2
[M+K]+ 371.05006 182.4
[M-H]- 331.07962 179.0
[M+Na-2H]- 353.06157 178.6
[M]+ 332.08635 174.8
[M]- 332.08745 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe