CID 51222

Pirazolac

Structural Information

Molecular Formula
C17H12ClFN2O2
SMILES
C1=CC(=CC=C1C2=CN(N=C2CC(=O)O)C3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23)
InChIKey
YAMFWQIVVMITPG-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

3238
Patents

330.05713 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06441 172.4
[M+Na]+ 353.04635 182.7
[M-H]- 329.04985 177.6
[M+NH4]+ 348.09095 185.4
[M+K]+ 369.02029 175.4
[M+H-H2O]+ 313.05439 162.6
[M+HCOO]- 375.05533 187.5
[M+CH3COO]- 389.07098 183.4
[M+Na-2H]- 351.03180 172.9
[M]+ 330.05658 174.1
[M]- 330.05768 174.1
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