CID 459450

1-(2-benzothiazolyl)-3,5-pyrazolediol

Structural Information

Molecular Formula
C10H7N3O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)N3C(=CC(=O)N3)O
InChI
InChI=1S/C10H7N3O2S/c14-8-5-9(15)13(12-8)10-11-6-3-1-2-4-7(6)16-10/h1-5,15H,(H,12,14)
InChIKey
OGRNBONZMWPDSS-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.0259 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03318 146.7
[M+Na]+ 256.01512 160.3
[M-H]- 232.01862 150.4
[M+NH4]+ 251.05972 165.2
[M+K]+ 271.98906 154.9
[M+H-H2O]+ 216.02316 140.8
[M+HCOO]- 278.02410 164.3
[M+CH3COO]- 292.03975 160.3
[M+Na-2H]- 254.00057 149.1
[M]+ 233.02535 150.4
[M]- 233.02645 150.4
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.