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 184.3
[M+Na]+ 372.12532 193.8
[M-H]- 348.12882 188.4
[M+NH4]+ 367.16992 195.6
[M+K]+ 388.09926 189.4
[M+H-H2O]+ 332.13336 173.4
[M+HCOO]- 394.13430 191.8
[M+CH3COO]- 408.14995 192.6
[M+Na-2H]- 370.11077 185.9
[M]+ 349.13555 181.7
[M]- 349.13665 181.7
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