CID 3069636

84968-72-9

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
CC1=C(C(=O)N(N1)C2=NC(=CS2)C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C15H13N3O3S/c1-9-11(7-13(19)20)14(21)18(17-9)15-16-12(8-22-15)10-5-3-2-4-6-10/h2-6,8,17H,7H2,1H3,(H,19,20)
InChIKey
RFABICNLRGGJOG-UHFFFAOYSA-N
Compound name
2-[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06775 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 171.4
[M+Na]+ 338.05697 184.4
[M+NH4]+ 333.10157 177.3
[M+K]+ 354.03091 180.8
[M-H]- 314.06047 173.6
[M+Na-2H]- 336.04242 177.9
[M]+ 315.06720 174.1
[M]- 315.06830 174.1
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.