CID 394321

Nsc697690

Structural Information

Molecular Formula
C14H14N2O8S
SMILES
CCOC(=O)CCN1C(=O)C2=C(C=CC=C2S1(=O)=O)NC(=O)C(=O)O
InChI
InChI=1S/C14H14N2O8S/c1-2-24-10(17)6-7-16-13(19)11-8(15-12(18)14(20)21)4-3-5-9(11)25(16,22)23/h3-5H,2,6-7H2,1H3,(H,15,18)(H,20,21)
InChIKey
FUBIMEAKXWRPEJ-UHFFFAOYSA-N
Compound name
2-[[2-(3-ethoxy-3-oxopropyl)-1,1,3-trioxo-1,2-benzothiazol-4-yl]amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0471 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.05438 175.1
[M+Na]+ 393.03632 182.8
[M-H]- 369.03982 177.2
[M+NH4]+ 388.08092 190.0
[M+K]+ 409.01026 181.0
[M+H-H2O]+ 353.04436 170.3
[M+HCOO]- 415.04530 189.5
[M+CH3COO]- 429.06095 211.0
[M+Na-2H]- 391.02177 175.8
[M]+ 370.04655 182.6
[M]- 370.04765 182.6
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.