CID 475285

1-[2-(2-chloro-3-ethoxy-6-fluoro-phenyl)cyclopropyl]-3-(4-chloropyridazin-1-yl)urea

Structural Information

Molecular Formula
C16H16Cl2FN4O2
SMILES
CCOC1=C(C(=C(C=C1)F)C2CC2NC(=O)N[N+]3=NC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H15Cl2FN4O2/c1-2-25-13-4-3-11(19)14(15(13)18)10-7-12(10)21-16(24)22-23-6-5-9(17)8-20-23/h3-6,8,10,12H,2,7H2,1H3,(H-,20,21,22,24)/p+1
InChIKey
ZAGLOCCTPXBXRK-UHFFFAOYSA-O
Compound name
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-3-(4-chloropyridazin-1-ium-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.06345 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07073 174.8
[M+Na]+ 408.05267 184.6
[M-H]- 384.05617 180.3
[M+NH4]+ 403.09727 180.1
[M+K]+ 424.02661 171.8
[M+H-H2O]+ 368.06071 168.3
[M+HCOO]- 430.06165 187.3
[M+CH3COO]- 444.07730 215.7
[M+Na-2H]- 406.03812 179.5
[M]+ 385.06290 179.2
[M]- 385.06400 179.2
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.