CID 469206

Chembl37834

Structural Information

Molecular Formula
C18H19BrFN3O3
SMILES
CCOC1=C(C(=C(C=C1)OC)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)Br)F
InChI
InChI=1S/C18H19BrFN3O3/c1-3-26-14-6-5-13(25-2)16(17(14)20)11-8-12(11)22-18(24)23-15-7-4-10(19)9-21-15/h4-7,9,11-12H,3,8H2,1-2H3,(H2,21,22,23,24)/t11-,12+/m0/s1
InChIKey
UBWAFXNBCZACLT-NWDGAFQWSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-(3-ethoxy-2-fluoro-6-methoxyphenyl)cyclopropyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0594 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06668 187.0
[M+Na]+ 446.04862 198.3
[M-H]- 422.05212 196.9
[M+NH4]+ 441.09322 195.2
[M+K]+ 462.02256 184.7
[M+H-H2O]+ 406.05666 182.5
[M+HCOO]- 468.05760 207.3
[M+CH3COO]- 482.07325 227.4
[M+Na-2H]- 444.03407 189.7
[M]+ 423.05885 208.5
[M]- 423.05995 208.5
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.