CID 580504

5-[(4-chloro-1h-pyrazol-1-yl)methyl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C9H7ClN2O3
SMILES
C1=C(OC(=C1)C(=O)O)CN2C=C(C=N2)Cl
InChI
InChI=1S/C9H7ClN2O3/c10-6-3-11-12(4-6)5-7-1-2-8(15-7)9(13)14/h1-4H,5H2,(H,13,14)
InChIKey
FTDBLLSABPDLMJ-UHFFFAOYSA-N
Compound name
5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.01453 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02181 143.5
[M+Na]+ 249.00375 154.9
[M-H]- 225.00725 148.2
[M+NH4]+ 244.04835 161.4
[M+K]+ 264.97769 152.2
[M+H-H2O]+ 209.01179 137.1
[M+HCOO]- 271.01273 162.5
[M+CH3COO]- 285.02838 182.1
[M+Na-2H]- 246.98920 147.0
[M]+ 226.01398 149.1
[M]- 226.01508 149.1
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