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]+ 316.075026 170.1
[M+Na]+ 338.056968 181.7
[M-H]- 314.060474 176.1
[M+NH4]+ 333.101573 183.9
[M+K]+ 354.030908 175.7
[M+H-H2O]+ 298.065010 162.8
[M+HCOO]- 360.065951 186.9
[M+CH3COO]- 374.081601 181.9
[M+Na-2H]- 336.042416 167.8
[M]+ 315.06720142 174.4
[M]- 315.06829858 174.4
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.