CID 469200

Chembl39665

Structural Information

Molecular Formula
C16H17BrF2N4O
SMILES
CN(C)C1=C(C(=C(C=C1)F)CCNC(=O)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C16H17BrF2N4O/c1-23(2)13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)
InChIKey
XGBUEAAOXNGUJL-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[3-(dimethylamino)-2,6-difluorophenyl]ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.0554 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.06268 184.1
[M+Na]+ 421.04462 193.4
[M-H]- 397.04812 190.6
[M+NH4]+ 416.08922 197.6
[M+K]+ 437.01856 180.7
[M+H-H2O]+ 381.05266 178.0
[M+HCOO]- 443.05360 204.4
[M+CH3COO]- 457.06925 227.1
[M+Na-2H]- 419.03007 186.9
[M]+ 398.05485 201.1
[M]- 398.05595 201.1
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.