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 169.8
[M+Na]+ 338.06667 179.9
[M-H]- 314.07017 175.8
[M+NH4]+ 333.11127 183.7
[M+K]+ 354.04061 174.0
[M+H-H2O]+ 298.07471 160.7
[M+HCOO]- 360.07565 186.2
[M+CH3COO]- 374.09130 181.3
[M+Na-2H]- 336.05212 169.1
[M]+ 315.07690 173.8
[M]- 315.07800 173.8
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.