CID 3087988

116834-18-5

Structural Information

Molecular Formula
C15H12ClN3O2
SMILES
C1=CN(C=C1)C2=C(C=NN2C3=CC=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C15H12ClN3O2/c16-12-3-5-13(6-4-12)19-15(18-7-1-2-8-18)11(10-17-19)9-14(20)21/h1-8,10H,9H2,(H,20,21)
InChIKey
YZWFZNNUMUVXPL-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0618 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06908 165.6
[M+Na]+ 324.05102 176.5
[M-H]- 300.05452 171.6
[M+NH4]+ 319.09562 180.2
[M+K]+ 340.02496 170.3
[M+H-H2O]+ 284.05906 156.5
[M+HCOO]- 346.06000 183.3
[M+CH3COO]- 360.07565 177.6
[M+Na-2H]- 322.03647 166.5
[M]+ 301.06125 169.8
[M]- 301.06235 169.8
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.