CID 394320

Nsc697689

Structural Information

Molecular Formula
C13H12N2O8S
SMILES
CCOC(=O)CN1C(=O)C2=C(C=CC=C2S1(=O)=O)NC(=O)C(=O)O
InChI
InChI=1S/C13H12N2O8S/c1-2-23-9(16)6-15-12(18)10-7(14-11(17)13(19)20)4-3-5-8(10)24(15,21)22/h3-5H,2,6H2,1H3,(H,14,17)(H,19,20)
InChIKey
HGLWVSUTSXWNHW-UHFFFAOYSA-N
Compound name
2-[[2-(2-ethoxy-2-oxoethyl)-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

356.03143 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03871 170.8
[M+Na]+ 379.02065 178.9
[M-H]- 355.02415 173.1
[M+NH4]+ 374.06525 186.3
[M+K]+ 394.99459 177.3
[M+H-H2O]+ 339.02869 166.2
[M+HCOO]- 401.02963 185.6
[M+CH3COO]- 415.04528 208.1
[M+Na-2H]- 377.00610 172.0
[M]+ 356.03088 177.9
[M]- 356.03198 177.9
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.