CID 393590

Nsc695661

Structural Information

Molecular Formula
C13H12N2O8S
SMILES
C1=CC2=C(C=C1NC(=O)CCC(=O)O)S(=O)(=O)N(C2=O)CC(=O)O
InChI
InChI=1S/C13H12N2O8S/c16-10(3-4-11(17)18)14-7-1-2-8-9(5-7)24(22,23)15(13(8)21)6-12(19)20/h1-2,5H,3-4,6H2,(H,14,16)(H,17,18)(H,19,20)
InChIKey
CAOHOSFBHZFGMV-UHFFFAOYSA-N
Compound name
4-[[2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.03143 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03871 170.8
[M+Na]+ 379.02065 178.2
[M-H]- 355.02415 171.5
[M+NH4]+ 374.06525 185.3
[M+K]+ 394.99459 175.8
[M+H-H2O]+ 339.02869 166.2
[M+HCOO]- 401.02963 183.9
[M+CH3COO]- 415.04528 207.3
[M+Na-2H]- 377.00610 171.5
[M]+ 356.03088 176.2
[M]- 356.03198 176.2
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.