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]+ 381.149216 191.2
[M+Na]+ 403.131158 199.9
[M-H]- 379.134664 196.4
[M+NH4]+ 398.175763 197.4
[M+K]+ 419.105098 197.0
[M+H-H2O]+ 363.139200 178.3
[M+HCOO]- 425.140141 197.0
[M+CH3COO]- 439.155791 198.5
[M+Na-2H]- 401.116606 191.0
[M]+ 380.14139142 188.0
[M]- 380.14248858 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.