CID 163719

103053-30-1

Structural Information

Molecular Formula
C13H13N3O3
SMILES
CC1=C(C=C(C=C1)N2C(=C(C=N2)C(=O)O)C(=O)N)C
InChI
InChI=1S/C13H13N3O3/c1-7-3-4-9(5-8(7)2)16-11(12(14)17)10(6-15-16)13(18)19/h3-6H,1-2H3,(H2,14,17)(H,18,19)
InChIKey
YCYQTXBVPJFNLI-UHFFFAOYSA-N
Compound name
5-carbamoyl-1-(3,4-dimethylphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

259.0957 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.102976 157.5
[M+Na]+ 282.084918 166.5
[M-H]- 258.088424 161.2
[M+NH4]+ 277.129523 172.4
[M+K]+ 298.058858 163.1
[M+H-H2O]+ 242.092960 149.7
[M+HCOO]- 304.093901 178.3
[M+CH3COO]- 318.109551 197.3
[M+Na-2H]- 280.070366 157.4
[M]+ 259.09515142 157.7
[M]- 259.09624858 157.7
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

patents stripe