CID 9509

587-90-6

Structural Information

Molecular Formula
C13H10N4O5
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
InChIKey
JEZZOKXIXNSKQD-UHFFFAOYSA-N
Compound name
1,3-bis(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

190
References

1471
Patents

302.06512 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07240 161.9
[M+Na]+ 325.05434 164.9
[M-H]- 301.05784 168.2
[M+NH4]+ 320.09894 173.2
[M+K]+ 341.02828 154.5
[M+H-H2O]+ 285.06238 161.9
[M+HCOO]- 347.06332 188.8
[M+CH3COO]- 361.07897 194.9
[M+Na-2H]- 323.03979 171.1
[M]+ 302.06457 157.0
[M]- 302.06567 157.0
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