CID 3035447

Cgp 20376

Structural Information

Molecular Formula
C16H20N2O3S3
SMILES
CC(C)(C)C1=NC2=CC(=C(C=C2S1)NC(=S)SCCC(=O)O)OC
InChI
InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)
InChIKey
SGSGNVTYYAWSKN-UHFFFAOYSA-N
Compound name
3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

6
Patents

384.0636 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07088 187.6
[M+Na]+ 407.05282 195.1
[M+NH4]+ 402.09742 193.7
[M+K]+ 423.02676 187.2
[M-H]- 383.05632 187.5
[M+Na-2H]- 405.03827 188.5
[M]+ 384.06305 189.8
[M]- 384.06415 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe