CID 469203

1-[2-(3-acetonyl-2-fluoro-6-methoxy-phenyl)ethyl]-3-(5-chloro-2-pyridyl)urea

Structural Information

Molecular Formula
C18H19ClFN3O3
SMILES
CC(=O)CC1=C(C(=C(C=C1)OC)CCNC(=O)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C18H19ClFN3O3/c1-11(24)9-12-3-5-15(26-2)14(17(12)20)7-8-21-18(25)23-16-6-4-13(19)10-22-16/h3-6,10H,7-9H2,1-2H3,(H2,21,22,23,25)
InChIKey
XJTJKLCUFXYSQZ-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-[2-fluoro-6-methoxy-3-(2-oxopropyl)phenyl]ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.1099 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.11718 187.1
[M+Na]+ 402.09912 194.5
[M-H]- 378.10262 191.3
[M+NH4]+ 397.14372 198.2
[M+K]+ 418.07306 189.1
[M+H-H2O]+ 362.10716 177.6
[M+HCOO]- 424.10810 204.3
[M+CH3COO]- 438.12375 222.7
[M+Na-2H]- 400.08457 187.8
[M]+ 379.10935 191.0
[M]- 379.11045 191.0
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.