CID 4137864

618091-66-0

Structural Information

Molecular Formula
C14H10ClN3O2
SMILES
C1=CC(=CC(=C1)Cl)N2C(=C(C=N2)C(=O)C3=CC=CO3)N
InChI
InChI=1S/C14H10ClN3O2/c15-9-3-1-4-10(7-9)18-14(16)11(8-17-18)13(19)12-5-2-6-20-12/h1-8H,16H2
InChIKey
CSAXUKRJKSHJSI-UHFFFAOYSA-N
Compound name
[5-amino-1-(3-chlorophenyl)pyrazol-4-yl]-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.04614 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.053416 162.8
[M+Na]+ 310.035358 173.9
[M-H]- 286.038864 171.7
[M+NH4]+ 305.079963 178.2
[M+K]+ 326.009298 169.3
[M+H-H2O]+ 270.043400 154.6
[M+HCOO]- 332.044341 183.1
[M+CH3COO]- 346.059991 175.9
[M+Na-2H]- 308.020806 164.7
[M]+ 287.04559142 167.1
[M]- 287.04668858 167.1
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

No patent data available for this compound.