CID 3087985

1-(4-chlorophenyl)-5-(1h-pyrrol-1-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H10ClN3O2
SMILES
C1=CN(C=C1)C2=C(C=NN2C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C14H10ClN3O2/c15-10-3-5-11(6-4-10)18-13(17-7-1-2-8-17)12(9-16-18)14(19)20/h1-9H,(H,19,20)
InChIKey
HWWYVSVKEVBRET-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.04614 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.053416 161.1
[M+Na]+ 310.035358 172.4
[M-H]- 286.038864 167.2
[M+NH4]+ 305.079963 176.2
[M+K]+ 326.009298 166.5
[M+H-H2O]+ 270.043400 152.2
[M+HCOO]- 332.044341 179.1
[M+CH3COO]- 346.059991 173.5
[M+Na-2H]- 308.020806 162.5
[M]+ 287.04559142 165.0
[M]- 287.04668858 165.0
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.