CID 244447

7501-66-8

Structural Information

Molecular Formula

C₁₄H₁₇NO₅S

SMILES

CCCC(C(=O)OCC)N1C(=O)C2=CC=CC=C2S1(=O)=O

InChI

InChI=1S/C14H17NO5S/c1-3-7-11(14(17)20-4-2)15-13(16)10-8-5-6-9-12(10)21(15,18)19/h5-6,8-9,11H,3-4,7H2,1-2H3

InChIKey

ZBLWBROJIZFBDD-UHFFFAOYSA-N

Compound name

ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.08273 Da
Monoisotopic Mass: 2.2
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]+	312.090006	166.7
[M+Na]+	334.071948	175.8
[M-H]-	310.075454	170.2
[M+NH4]+	329.116553	185.6
[M+K]+	350.045888	173.3
[M+H-H2O]+	294.079990	161.6
[M+HCOO]-	356.080931	182.0
[M+CH3COO]-	370.096581	201.7
[M+Na-2H]-	332.057396	167.2
[M]+	311.08218142	174.2
[M]-	311.08327858	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.