CID 4120447

618091-88-6

Structural Information

Molecular Formula
C14H10FN3O2
SMILES
C1=CC=C(C(=C1)N2C(=C(C=N2)C(=O)C3=CC=CO3)N)F
InChI
InChI=1S/C14H10FN3O2/c15-10-4-1-2-5-11(10)18-14(16)9(8-17-18)13(19)12-6-3-7-20-12/h1-8H,16H2
InChIKey
JHHHUJTWMHBHPS-UHFFFAOYSA-N
Compound name
[5-amino-1-(2-fluorophenyl)pyrazol-4-yl]-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.0757 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08298 156.3
[M+Na]+ 294.06492 166.9
[M-H]- 270.06842 164.3
[M+NH4]+ 289.10952 171.6
[M+K]+ 310.03886 163.5
[M+H-H2O]+ 254.07296 147.2
[M+HCOO]- 316.07390 180.5
[M+CH3COO]- 330.08955 169.6
[M+Na-2H]- 292.05037 158.6
[M]+ 271.07515 157.7
[M]- 271.07625 157.7
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.