CID 468176

Urea-pett deriv. 7

Structural Information

Molecular Formula
C17H16Cl2FN3O2
SMILES
CCOC1=C(C(=C(C=C1)Cl)C2CC2NC(=O)NC3=NC=C(C=C3)Cl)F
InChI
InChI=1S/C17H16Cl2FN3O2/c1-2-25-13-5-4-11(19)15(16(13)20)10-7-12(10)22-17(24)23-14-6-3-9(18)8-21-14/h3-6,8,10,12H,2,7H2,1H3,(H2,21,22,23,24)
InChIKey
GQMFTUBBCVWGHH-UHFFFAOYSA-N
Compound name
1-[2-(6-chloro-3-ethoxy-2-fluorophenyl)cyclopropyl]-3-(5-chloropyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

383.06036 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.06764 177.7
[M+Na]+ 406.04958 188.0
[M-H]- 382.05308 184.6
[M+NH4]+ 401.09418 184.9
[M+K]+ 422.02352 180.2
[M+H-H2O]+ 366.05762 169.3
[M+HCOO]- 428.05856 191.6
[M+CH3COO]- 442.07421 222.7
[M+Na-2H]- 404.03503 179.3
[M]+ 383.05981 183.7
[M]- 383.06091 183.7
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