CID 4962312

725260-50-4

Structural Information

Molecular Formula
C12H11FN2O3
SMILES
COC(=O)CC1=CC(=O)N(N1)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H11FN2O3/c1-18-12(17)7-9-6-11(16)15(14-9)10-4-2-8(13)3-5-10/h2-6,14H,7H2,1H3
InChIKey
FMABWDMGQGVHHX-UHFFFAOYSA-N
Compound name
methyl 2-[2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.07536 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08264 151.5
[M+Na]+ 273.06458 161.3
[M-H]- 249.06808 153.8
[M+NH4]+ 268.10918 167.2
[M+K]+ 289.03852 157.4
[M+H-H2O]+ 233.07262 142.8
[M+HCOO]- 295.07356 172.1
[M+CH3COO]- 309.08921 189.6
[M+Na-2H]- 271.05003 153.7
[M]+ 250.07481 152.1
[M]- 250.07591 152.1
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