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: 1
Patents: 307.08783 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	308.095106	171.3
[M+Na]+	330.077048	178.2
[M-H]-	306.080554	174.3
[M+NH4]+	325.121653	188.3
[M+K]+	346.050988	175.7
[M+H-H2O]+	290.085090	165.1
[M+HCOO]-	352.086031	185.0
[M+CH3COO]-	366.101681	201.9
[M+Na-2H]-	328.062496	169.0
[M]+	307.08728142	176.8
[M]-	307.08837858	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe