CID 28604571

3-fluoro-4-(1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C10H7FN2O2
SMILES
C1=CN(N=C1)C2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C10H7FN2O2/c11-8-6-7(10(14)15)2-3-9(8)13-5-1-4-12-13/h1-6H,(H,14,15)
InChIKey
GMPXSUOBBQQHAC-UHFFFAOYSA-N
Compound name
3-fluoro-4-pyrazol-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.04915 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.05643 139.9
[M+Na]+ 229.03837 149.5
[M-H]- 205.04187 142.2
[M+NH4]+ 224.08297 157.2
[M+K]+ 245.01231 146.1
[M+H-H2O]+ 189.04641 131.4
[M+HCOO]- 251.04735 160.9
[M+CH3COO]- 265.06300 181.7
[M+Na-2H]- 227.02382 143.9
[M]+ 206.04860 138.8
[M]- 206.04970 138.8
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.