CID 163896

112959-91-8

Structural Information

Molecular Formula
C11H7Cl2N3O3
SMILES
C1=C(C=C(C=C1Cl)Cl)N2C(=C(C=N2)C(=O)O)C(=O)N
InChI
InChI=1S/C11H7Cl2N3O3/c12-5-1-6(13)3-7(2-5)16-9(10(14)17)8(4-15-16)11(18)19/h1-4H,(H2,14,17)(H,18,19)
InChIKey
QMLGLVQFSZLQBQ-UHFFFAOYSA-N
Compound name
5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

298.98645 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.99373 160.0
[M+Na]+ 321.97567 170.7
[M-H]- 297.97917 163.0
[M+NH4]+ 317.02027 174.5
[M+K]+ 337.94961 164.9
[M+H-H2O]+ 281.98371 153.6
[M+HCOO]- 343.98465 171.7
[M+CH3COO]- 358.00030 199.5
[M+Na-2H]- 319.96112 159.8
[M]+ 298.98590 162.6
[M]- 298.98700 162.6
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