CID 394318

Nsc697687

Structural Information

Molecular Formula
C11H8N2O8S
SMILES
C1=CC2=C(C=C1NC(=O)C(=O)O)S(=O)(=O)N(C2=O)CC(=O)O
InChI
InChI=1S/C11H8N2O8S/c14-8(15)4-13-10(17)6-2-1-5(12-9(16)11(18)19)3-7(6)22(13,20)21/h1-3H,4H2,(H,12,16)(H,14,15)(H,18,19)
InChIKey
ZFSYXHKBHBRPQZ-UHFFFAOYSA-N
Compound name
2-[[2-(carboxymethyl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.00012 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.00740 162.5
[M+Na]+ 350.98934 170.9
[M-H]- 326.99284 163.6
[M+NH4]+ 346.03394 178.2
[M+K]+ 366.96328 168.9
[M+H-H2O]+ 310.99738 158.3
[M+HCOO]- 372.99832 176.3
[M+CH3COO]- 387.01397 200.8
[M+Na-2H]- 348.97479 164.1
[M]+ 327.99957 167.1
[M]- 328.00067 167.1
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.