CID 11531406

Chembl201790

Structural Information

Molecular Formula
C19H15ClN4O4
SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H15ClN4O4/c20-15-11-14(24(26)27)8-9-16(15)22-19(25)23-18-17(7-4-10-21-18)28-12-13-5-2-1-3-6-13/h1-11H,12H2,(H2,21,22,23,25)
InChIKey
SLCYSNLDYSIQGB-UHFFFAOYSA-N
Compound name
1-(2-chloro-4-nitrophenyl)-3-(3-phenylmethoxypyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.0782 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08548 189.3
[M+Na]+ 421.06742 193.7
[M-H]- 397.07092 197.1
[M+NH4]+ 416.11202 197.2
[M+K]+ 437.04136 184.3
[M+H-H2O]+ 381.07546 183.3
[M+HCOO]- 443.07640 209.5
[M+CH3COO]- 457.09205 216.7
[M+Na-2H]- 419.05287 196.0
[M]+ 398.07765 189.9
[M]- 398.07875 189.9
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

No patent data available for this compound.