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 191.3
[M+Na]+ 456.12084 196.0
[M-H]- 432.12434 192.1
[M+NH4]+ 451.16544 201.3
[M+K]+ 472.09478 189.2
[M+H-H2O]+ 416.12888 183.9
[M+HCOO]- 478.12982 189.9
[M+CH3COO]- 492.14547 233.2
[M+Na-2H]- 454.10629 191.5
[M]+ 433.13107 195.8
[M]- 433.13217 195.8
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.