CID 17609320

1-(4-methylphenyl)-5-oxo-2,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H10N2O3
SMILES
CC1=CC=C(C=C1)N2C(=O)C=C(N2)C(=O)O
InChI
InChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)
InChIKey
UQTYFQPJMSJTOW-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

218.06914 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.07642 144.9
[M+Na]+ 241.05836 154.7
[M-H]- 217.06186 147.5
[M+NH4]+ 236.10296 161.2
[M+K]+ 257.03230 150.6
[M+H-H2O]+ 201.06640 137.7
[M+HCOO]- 263.06734 165.4
[M+CH3COO]- 277.08299 182.2
[M+Na-2H]- 239.04381 147.7
[M]+ 218.06859 144.4
[M]- 218.06969 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.