CID 3069637

1-(4-(4-chlorophenyl)-2-thiazolyl)-5-hydroxy-3-methyl-1h-pyrazole-4-acetic acid

Structural Information

Molecular Formula
C15H12ClN3O3S
SMILES
CC1=C(C(=O)N(N1)C2=NC(=CS2)C3=CC=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C15H12ClN3O3S/c1-8-11(6-13(20)21)14(22)19(18-8)15-17-12(7-23-15)9-2-4-10(16)5-3-9/h2-5,7,18H,6H2,1H3,(H,20,21)
InChIKey
SIHSQCWPQWPEMR-UHFFFAOYSA-N
Compound name
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-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

349.02878 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03606 176.5
[M+Na]+ 372.01800 189.4
[M-H]- 348.02150 182.7
[M+NH4]+ 367.06260 190.0
[M+K]+ 387.99194 182.2
[M+H-H2O]+ 332.02604 169.8
[M+HCOO]- 394.02698 188.6
[M+CH3COO]- 408.04263 188.1
[M+Na-2H]- 370.00345 173.1
[M]+ 349.02823 183.1
[M]- 349.02933 183.1
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.