CID 68706

Lonazolac

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
InChIKey
XVUQHFRQHBLHQD-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

55
References

7370
Patents

312.06656 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.073836 170.0
[M+Na]+ 335.055778 179.4
[M-H]- 311.059284 176.3
[M+NH4]+ 330.100383 183.6
[M+K]+ 351.029718 172.5
[M+H-H2O]+ 295.063820 161.0
[M+HCOO]- 357.064761 186.2
[M+CH3COO]- 371.080411 181.2
[M+Na-2H]- 333.041226 171.8
[M]+ 312.06601142 172.3
[M]- 312.06710858 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe