CID 459451

1-(2-benzothiazolyl)-5-hydroxy-3-pyrazolecarboxylic acid

Structural Information

Molecular Formula
C11H7N3O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)N3C(=O)C=C(N3)C(=O)O
InChI
InChI=1S/C11H7N3O3S/c15-9-5-7(10(16)17)13-14(9)11-12-6-3-1-2-4-8(6)18-11/h1-5,13H,(H,16,17)
InChIKey
ZESGDFVMZTYBQR-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0208 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02808 154.1
[M+Na]+ 284.01002 166.8
[M-H]- 260.01352 157.8
[M+NH4]+ 279.05462 171.2
[M+K]+ 299.98396 161.8
[M+H-H2O]+ 244.01806 148.1
[M+HCOO]- 306.01900 170.7
[M+CH3COO]- 320.03465 167.0
[M+Na-2H]- 281.99547 155.3
[M]+ 261.02025 158.2
[M]- 261.02135 158.2
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.