CID 3359712

1-(4-nitrobenzoyl)semicarbazide

Structural Information

Molecular Formula
C8H8N4O4
SMILES
C1=CC(=CC=C1C(=O)NNC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O4/c9-8(14)11-10-7(13)5-1-3-6(4-2-5)12(15)16/h1-4H,(H,10,13)(H3,9,11,14)
InChIKey
PKZCWOZBUIFLBT-UHFFFAOYSA-N
Compound name
[(4-nitrobenzoyl)amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

224.05455 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06183 141.4
[M+Na]+ 247.04377 146.1
[M-H]- 223.04727 144.7
[M+NH4]+ 242.08837 157.1
[M+K]+ 263.01771 141.2
[M+H-H2O]+ 207.05181 138.8
[M+HCOO]- 269.05275 168.6
[M+CH3COO]- 283.06840 186.5
[M+Na-2H]- 245.02922 148.2
[M]+ 224.05400 136.6
[M]- 224.05510 136.6
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