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

6
Patents

259.0957 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.10298 157.5
[M+Na]+ 282.08492 166.5
[M-H]- 258.08842 161.2
[M+NH4]+ 277.12952 172.4
[M+K]+ 298.05886 163.1
[M+H-H2O]+ 242.09296 149.7
[M+HCOO]- 304.09390 178.3
[M+CH3COO]- 318.10955 197.3
[M+Na-2H]- 280.07037 157.4
[M]+ 259.09515 157.7
[M]- 259.09625 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