CID 44152010

5-(2-(3-ethyl-2-benzothiazolinylidene)-1-methylethylidene)-3-(2-sulfoethyl)-2-thioxo-4-oxazolidinone

Structural Information

Molecular Formula
C17H18N2O5S3
SMILES
CCN\1C2=CC=CC=C2S/C1=C\C(=C/3\C(=O)N(C(=S)O3)CCS(=O)(=O)O)\C
InChI
InChI=1S/C17H18N2O5S3/c1-3-18-12-6-4-5-7-13(12)26-14(18)10-11(2)15-16(20)19(17(25)24-15)8-9-27(21,22)23/h4-7,10H,3,8-9H2,1-2H3,(H,21,22,23)/b14-10-,15-11-
InChIKey
GQKDIKJHNAKJRT-HYQBVQLESA-N
Compound name
2-[(5Z)-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.03778 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.04506 199.3
[M+Na]+ 449.02700 207.9
[M-H]- 425.03050 202.8
[M+NH4]+ 444.07160 210.5
[M+K]+ 465.00094 201.5
[M+H-H2O]+ 409.03504 196.5
[M+HCOO]- 471.03598 199.5
[M+CH3COO]- 485.05163 217.3
[M+Na-2H]- 447.01245 195.2
[M]+ 426.03723 202.6
[M]- 426.03833 202.6
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.