CID 2810999

688309-70-8

Structural Information

Molecular Formula
C15H15Br2N3O
SMILES
CC(C)C1=CC(=C(C(=C1)Br)NC(=O)NC2=CN=CC=C2)Br
InChI
InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
InChIKey
JFNKIJKRXKPQCC-UHFFFAOYSA-N
Compound name
1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

11
Patents

410.9582 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.96548 168.3
[M+Na]+ 433.94742 176.2
[M-H]- 409.95092 175.8
[M+NH4]+ 428.99202 181.8
[M+K]+ 449.92136 159.8
[M+H-H2O]+ 393.95546 173.1
[M+HCOO]- 455.95640 183.2
[M+CH3COO]- 469.97205 223.4
[M+Na-2H]- 431.93287 172.5
[M]+ 410.95765 201.0
[M]- 410.95875 201.0
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

patents stripe