CID 3087991

1-(4-chlorophenyl)-alpha-methyl-5-(1h-pyrrol-1-yl)-1h-pyrazole-4-acetic acid

Structural Information

Molecular Formula
C16H14ClN3O2
SMILES
CC(C1=C(N(N=C1)C2=CC=C(C=C2)Cl)N3C=CC=C3)C(=O)O
InChI
InChI=1S/C16H14ClN3O2/c1-11(16(21)22)14-10-18-20(13-6-4-12(17)5-7-13)15(14)19-8-2-3-9-19/h2-11H,1H3,(H,21,22)
InChIKey
QHIIOMGBOWWBRG-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07745 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08473 169.7
[M+Na]+ 338.06667 184.1
[M+NH4]+ 333.11127 176.4
[M+K]+ 354.04061 181.5
[M-H]- 314.07017 172.6
[M+Na-2H]- 336.05212 178.0
[M]+ 315.07690 172.8
[M]- 315.07800 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.