CID 3006364

Chembl84424

Structural Information

Molecular Formula
C15H14N2O4S2
SMILES
C1CC1CN2C/C(=C/3\C(=O)NC(=O)S3)/C4=CC=CC=C4S2(=O)=O
InChI
InChI=1S/C15H14N2O4S2/c18-14-13(22-15(19)16-14)11-8-17(7-9-5-6-9)23(20,21)12-4-2-1-3-10(11)12/h1-4,9H,5-8H2,(H,16,18,19)/b13-11-
InChIKey
UGTDXWMVDDMFGK-QBFSEMIESA-N
Compound name
(5E)-5-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-ylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.0395 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.04678 176.0
[M+Na]+ 373.02872 186.4
[M-H]- 349.03222 182.1
[M+NH4]+ 368.07332 186.4
[M+K]+ 389.00266 179.2
[M+H-H2O]+ 333.03676 171.0
[M+HCOO]- 395.03770 182.3
[M+CH3COO]- 409.05335 185.1
[M+Na-2H]- 371.01417 174.7
[M]+ 350.03895 178.1
[M]- 350.04005 178.1
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

No patent data available for this compound.