CID 44151058

1h-pyrazole-1-propanoic acid, 3-carboxy-4-((2-(ethylsulfonyl)-6-benzothiazolyl)azo)-4,5-dihydro-5-oxo-, sodium salt

Structural Information

Molecular Formula
C16H15N5O7S2
SMILES
CCS(=O)(=O)C1=NC2=C(S1)C=C(C=C2)N=NC3C(=NN(C3=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C16H15N5O7S2/c1-2-30(27,28)16-17-9-4-3-8(7-10(9)29-16)18-19-12-13(15(25)26)20-21(14(12)24)6-5-11(22)23/h3-4,7,12H,2,5-6H2,1H3,(H,22,23)(H,25,26)
InChIKey
YBQAGSOYTQNDBL-UHFFFAOYSA-N
Compound name
1-(2-carboxyethyl)-4-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)diazenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0413 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.04858 201.1
[M+Na]+ 476.03052 209.6
[M-H]- 452.03402 206.2
[M+NH4]+ 471.07512 210.5
[M+K]+ 492.00446 205.9
[M+H-H2O]+ 436.03856 195.3
[M+HCOO]- 498.03950 212.6
[M+CH3COO]- 512.05515 229.6
[M+Na-2H]- 474.01597 201.9
[M]+ 453.04075 210.5
[M]- 453.04185 210.5
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.