CID 3048471

D 265

Structural Information

Molecular Formula
C21H27N3OS2
SMILES
CC(C)N(CCCSC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3)C(C)C
InChI
InChI=1S/C21H27N3OS2/c1-15(2)23(16(3)4)13-8-14-26-21(25)24-17-9-5-6-10-18(17)27-19-11-7-12-22-20(19)24/h5-7,9-12,15-16H,8,13-14H2,1-4H3
InChIKey
DWWUYAKQUGMWPF-UHFFFAOYSA-N
Compound name
S-[3-[di(propan-2-yl)amino]propyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.15955 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16683 189.9
[M+Na]+ 424.14877 194.1
[M-H]- 400.15227 191.7
[M+NH4]+ 419.19337 201.1
[M+K]+ 440.12271 189.0
[M+H-H2O]+ 384.15681 181.5
[M+HCOO]- 446.15775 194.2
[M+CH3COO]- 460.17340 228.2
[M+Na-2H]- 422.13422 190.1
[M]+ 401.15900 194.5
[M]- 401.16010 194.5
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.