CID 580504

312309-03-8

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.02181	143.3
[M+Na]+	249.00375	156.2
[M+NH4]+	244.04835	150.1
[M+K]+	264.97769	155.2
[M-H]-	225.00725	145.1
[M+Na-2H]-	246.98920	149.2
[M]+	226.01398	145.7
[M]-	226.01508	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe