CID 11660035

2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide

Structural Information

Molecular Formula
C14H9NO7S
SMILES
C1=CC=C2C(=C1)C=C(C3=C2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O
InChI
InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
InChIKey
ZTJGXDGAXGWOGR-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-1,3,3-trioxobenzo[e][1,2]benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

335.00998 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01726 166.9
[M+Na]+ 357.99920 177.5
[M-H]- 334.00270 169.3
[M+NH4]+ 353.04380 184.2
[M+K]+ 373.97314 173.9
[M+H-H2O]+ 318.00724 162.8
[M+HCOO]- 380.00818 179.3
[M+CH3COO]- 394.02383 202.4
[M+Na-2H]- 355.98465 169.5
[M]+ 335.00943 173.0
[M]- 335.01053 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe