CID 469202

Chembl35729

Structural Information

Molecular Formula
C17H19ClFN3O3
SMILES
CCOC1=C(C(=C(C=C1)OC)CCNC(=O)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C17H19ClFN3O3/c1-3-25-14-6-5-13(24-2)12(16(14)19)8-9-20-17(23)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,23)
InChIKey
QCUXORFMMDLGEK-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

367.1099 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11718 183.6
[M+Na]+ 390.09912 191.4
[M-H]- 366.10262 187.8
[M+NH4]+ 385.14372 195.3
[M+K]+ 406.07306 186.3
[M+H-H2O]+ 350.10716 174.0
[M+HCOO]- 412.10810 201.9
[M+CH3COO]- 426.12375 219.6
[M+Na-2H]- 388.08457 185.9
[M]+ 367.10935 188.4
[M]- 367.11045 188.4
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