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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09001 166.7
[M+Na]+ 334.07195 175.8
[M-H]- 310.07545 170.2
[M+NH4]+ 329.11655 185.6
[M+K]+ 350.04589 173.3
[M+H-H2O]+ 294.07999 161.6
[M+HCOO]- 356.08093 182.0
[M+CH3COO]- 370.09658 201.7
[M+Na-2H]- 332.05740 167.2
[M]+ 311.08218 174.2
[M]- 311.08328 174.2
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.