CID 178244169

2-[2-(carboxymethylidene)-7-imino-1,4-benzothiazin-3-ylidene]acetic acid

Structural Information

Molecular Formula
C12H8N2O4S
SMILES
C1=CC2=NC(=CC(=O)O)C(=CC(=O)O)SC2=CC1=N
InChI
InChI=1S/C12H8N2O4S/c13-6-1-2-7-9(3-6)19-10(5-12(17)18)8(14-7)4-11(15)16/h1-5,13H,(H,15,16)(H,17,18)
InChIKey
GUSCDNRVFQDQEG-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethylidene)-7-imino-1,4-benzothiazin-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.02048 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.027756 155.9
[M+Na]+ 299.009698 164.8
[M-H]- 275.013204 156.9
[M+NH4]+ 294.054303 170.5
[M+K]+ 314.983638 158.8
[M+H-H2O]+ 259.017740 149.6
[M+HCOO]- 321.018681 170.4
[M+CH3COO]- 335.034331 193.0
[M+Na-2H]- 296.995146 158.7
[M]+ 276.01993142 156.1
[M]- 276.02102858 156.1
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.