CID 13661656

108446-79-3

Structural Information

Molecular Formula
C18H15ClN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CCC(=O)O
InChI
InChI=1S/C18H15ClN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-7,9-10,12H,8,11H2,(H,22,23)
InChIKey
VMLJRLMYIOMLFC-UHFFFAOYSA-N
Compound name
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

326.0822 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08948 174.6
[M+Na]+ 349.07142 183.5
[M-H]- 325.07492 180.7
[M+NH4]+ 344.11602 187.5
[M+K]+ 365.04536 176.4
[M+H-H2O]+ 309.07946 165.3
[M+HCOO]- 371.08040 190.4
[M+CH3COO]- 385.09605 185.3
[M+Na-2H]- 347.05687 175.8
[M]+ 326.08165 177.2
[M]- 326.08275 177.2
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