CID 118876

Brn 1041634

Structural Information

Molecular Formula
C21H27N3OS3
SMILES
CC(C)N(CCSC(=O)N1C2=C(C(=CC=C2)SC)SC3=C1C=CC=N3)C(C)C
InChI
InChI=1S/C21H27N3OS3/c1-14(2)23(15(3)4)12-13-27-21(25)24-16-8-6-10-18(26-5)19(16)28-20-17(24)9-7-11-22-20/h6-11,14-15H,12-13H2,1-5H3
InChIKey
GPODRZQMTRZYBH-UHFFFAOYSA-N
Compound name
S-[2-[di(propan-2-yl)amino]ethyl] 9-methylsulfanylpyrido[2,3-b][1,4]benzothiazine-5-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.13162 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13890 189.5
[M+Na]+ 456.12084 199.7
[M+NH4]+ 451.16544 197.6
[M+K]+ 472.09478 188.2
[M-H]- 432.12434 192.5
[M+Na-2H]- 454.10629 193.3
[M]+ 433.13107 193.2
[M]- 433.13217 193.2
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.