CID 477858

Schembl9033725

Structural Information

Molecular Formula
C15H13ClN4O3
SMILES
C1C(C1NC(=O)NC2=NC=C(C=C2)Cl)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13ClN4O3/c16-10-4-5-14(17-8-10)19-15(21)18-13-7-12(13)9-2-1-3-11(6-9)20(22)23/h1-6,8,12-13H,7H2,(H2,17,18,19,21)
InChIKey
DLADSRGGWSDGLM-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(3-nitrophenyl)cyclopropyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

332.06763 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07491 164.2
[M+Na]+ 355.05685 171.4
[M-H]- 331.06035 172.8
[M+NH4]+ 350.10145 171.3
[M+K]+ 371.03079 161.4
[M+H-H2O]+ 315.06489 160.8
[M+HCOO]- 377.06583 185.5
[M+CH3COO]- 391.08148 207.4
[M+Na-2H]- 353.04230 171.1
[M]+ 332.06708 165.7
[M]- 332.06818 165.7
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

patents stripe