CID 135906663

12h-1,2,4-triazolo(4',3':1,6)pyridazino(4,5-b)(1,4)benzothiazine, 3-((2-(1-pyrrolidinyl)ethyl)thio)-

Structural Information

Molecular Formula
C17H18N6S2
SMILES
C1CCN(C1)CCSC2=NN=C3N2N=CC4=C3NC5=CC=CC=C5S4
InChI
InChI=1S/C17H18N6S2/c1-2-6-13-12(5-1)19-15-14(25-13)11-18-23-16(15)20-21-17(23)24-10-9-22-7-3-4-8-22/h1-2,5-6,11,19H,3-4,7-10H2
InChIKey
TVUMEGXZIKOKQL-UHFFFAOYSA-N
Compound name
14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.10342 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11070 176.2
[M+Na]+ 393.09264 188.3
[M-H]- 369.09614 177.3
[M+NH4]+ 388.13724 188.3
[M+K]+ 409.06658 180.5
[M+H-H2O]+ 353.10068 169.5
[M+HCOO]- 415.10162 180.2
[M+CH3COO]- 429.11727 185.1
[M+Na-2H]- 391.07809 176.7
[M]+ 370.10287 178.9
[M]- 370.10397 178.9
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.