CID 3070978

Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 3-(4-methyl-1-piperazinyl)-, dimethanesulfonate

Structural Information

Molecular Formula
C19H19N5S
SMILES
CN1CCN(CC1)C2=NN=C3N2C4=CC=CC=C4SC5=CC=CC=C53
InChI
InChI=1S/C19H19N5S/c1-22-10-12-23(13-11-22)19-21-20-18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)24(18)19/h2-9H,10-13H2,1H3
InChIKey
IZUGYRHDWOISDN-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1361 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14338 184.0
[M+Na]+ 372.12532 197.5
[M+NH4]+ 367.16992 192.1
[M+K]+ 388.09926 189.8
[M-H]- 348.12882 187.5
[M+Na-2H]- 370.11077 189.2
[M]+ 349.13555 187.5
[M]- 349.13665 187.5
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.