CID 16728649

Chembl439223

Structural Information

Molecular Formula
C18H18BrClN4O
SMILES
C1CNC(=NC1)N/N=C/C2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18BrClN4O/c19-15-4-7-17(25-12-13-2-5-16(20)6-3-13)14(10-15)11-23-24-18-21-8-1-9-22-18/h2-7,10-11H,1,8-9,12H2,(H2,21,22,24)/b23-11+
InChIKey
VETHFKMPZFBLAN-FOKLQQMPSA-N
Compound name
N-[(E)-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.03525 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04253 186.1
[M+Na]+ 443.02447 194.8
[M-H]- 419.02797 194.3
[M+NH4]+ 438.06907 197.5
[M+K]+ 458.99841 179.7
[M+H-H2O]+ 403.03251 181.9
[M+HCOO]- 465.03345 200.4
[M+CH3COO]- 479.04910 196.5
[M+Na-2H]- 441.00992 191.9
[M]+ 420.03470 203.3
[M]- 420.03580 203.3
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.