CID 9866893

Ngd-4715

Structural Information

Molecular Formula
C19H24BrN3O3
SMILES
COC1=C(C=C(C=C1)CN2CCN(CC2)C3=NC(=C(C=C3)Br)OC)OC
InChI
InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3
InChIKey
VAKYVNYLCIABRV-UHFFFAOYSA-N
Compound name
1-(5-bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

54
Patents

421.1001 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.10738 191.3
[M+Na]+ 444.08932 200.3
[M-H]- 420.09282 198.8
[M+NH4]+ 439.13392 201.4
[M+K]+ 460.06326 188.8
[M+H-H2O]+ 404.09736 186.8
[M+HCOO]- 466.09830 205.2
[M+CH3COO]- 480.11395 221.5
[M+Na-2H]- 442.07477 193.6
[M]+ 421.09955 211.2
[M]- 421.10065 211.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe