CID 3048468

D 291

Structural Information

Molecular Formula
C22H29N3OS3
SMILES
CC(C)N(CCSCCSC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3)C(C)C
InChI
InChI=1S/C22H29N3OS3/c1-16(2)24(17(3)4)12-13-27-14-15-28-22(26)25-18-8-5-6-9-19(18)29-20-10-7-11-23-21(20)25/h5-11,16-17H,12-15H2,1-4H3
InChIKey
ZQMKUHKCMLEOBM-UHFFFAOYSA-N
Compound name
S-[2-[2-[di(propan-2-yl)amino]ethylsulfanyl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.14728 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15456 195.0
[M+Na]+ 470.13650 198.5
[M-H]- 446.14000 195.3
[M+NH4]+ 465.18110 204.2
[M+K]+ 486.11044 191.6
[M+H-H2O]+ 430.14454 187.2
[M+HCOO]- 492.14548 193.4
[M+CH3COO]- 506.16113 234.8
[M+Na-2H]- 468.12195 195.4
[M]+ 447.14673 199.3
[M]- 447.14783 199.3
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.