CID 2138685

5968-99-0

Structural Information

Molecular Formula
C15H17NO4S
SMILES
CCOC(=O)C(=C1N(C2=CC=CC=C2S1)C)C(=O)OCC
InChI
InChI=1S/C15H17NO4S/c1-4-19-14(17)12(15(18)20-5-2)13-16(3)10-8-6-7-9-11(10)21-13/h6-9H,4-5H2,1-3H3
InChIKey
GUXDETKWUGYWHI-UHFFFAOYSA-N
Compound name
diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08783 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09511 171.3
[M+Na]+ 330.07705 178.2
[M-H]- 306.08055 174.3
[M+NH4]+ 325.12165 188.3
[M+K]+ 346.05099 175.7
[M+H-H2O]+ 290.08509 165.1
[M+HCOO]- 352.08603 185.0
[M+CH3COO]- 366.10168 201.9
[M+Na-2H]- 328.06250 169.0
[M]+ 307.08728 176.8
[M]- 307.08838 176.8
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

patents stripe