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]+ 288.05342 162.8
[M+Na]+ 310.03536 173.9
[M-H]- 286.03886 171.7
[M+NH4]+ 305.07996 178.2
[M+K]+ 326.00930 169.3
[M+H-H2O]+ 270.04340 154.6
[M+HCOO]- 332.04434 183.1
[M+CH3COO]- 346.05999 175.9
[M+Na-2H]- 308.02081 164.7
[M]+ 287.04559 167.1
[M]- 287.04669 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.