CID 3069641

5-hydroxy-1-(6-methoxy-2-benzothiazolyl)-3-methyl-1h-pyrazole-4-acetic acid

Structural Information

Molecular Formula
C14H13N3O4S
SMILES
CC1=C(C(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)OC)CC(=O)O
InChI
InChI=1S/C14H13N3O4S/c1-7-9(6-12(18)19)13(20)17(16-7)14-15-10-4-3-8(21-2)5-11(10)22-14/h3-5,16H,6H2,1-2H3,(H,18,19)
InChIKey
XRQGAEAENMRDLW-UHFFFAOYSA-N
Compound name
2-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.06268 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06996 170.5
[M+Na]+ 342.05190 183.0
[M-H]- 318.05540 174.3
[M+NH4]+ 337.09650 185.6
[M+K]+ 358.02584 178.0
[M+H-H2O]+ 302.05994 164.5
[M+HCOO]- 364.06088 186.1
[M+CH3COO]- 378.07653 200.1
[M+Na-2H]- 340.03735 169.1
[M]+ 319.06213 177.7
[M]- 319.06323 177.7
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.