CID 6410569

Brn 1093932

Structural Information

Molecular Formula
C19H20N6OS
SMILES
CN1CCN(CC1)C2=NN=C3C(=C2)N(CC4=CC=CC=C4O3)C5=NC=CS5
InChI
InChI=1S/C19H20N6OS/c1-23-7-9-24(10-8-23)17-12-15-18(22-21-17)26-16-5-3-2-4-14(16)13-25(15)19-20-6-11-27-19/h2-6,11-12H,7-10,13H2,1H3
InChIKey
WTOAYLYMQKUGDN-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)-5-(1,3-thiazol-2-yl)-6H-pyridazino[3,4-b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.14194 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14922 191.2
[M+Na]+ 403.13116 199.9
[M-H]- 379.13466 196.4
[M+NH4]+ 398.17576 197.4
[M+K]+ 419.10510 197.0
[M+H-H2O]+ 363.13920 178.3
[M+HCOO]- 425.14014 197.0
[M+CH3COO]- 439.15579 198.5
[M+Na-2H]- 401.11661 191.0
[M]+ 380.14139 188.0
[M]- 380.14249 188.0
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

No patent data available for this compound.