CID 5287525

3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4h-pyrrolo[1,2-b]pyrazole

Structural Information

Molecular Formula
C18H16FN3
SMILES
CC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=CC=C(C=C4)F
InChI
InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
InChIKey
NBDZLUOYAAVYHF-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

111
Patents

293.1328 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.14008 168.0
[M+Na]+ 316.12202 178.1
[M-H]- 292.12552 174.3
[M+NH4]+ 311.16662 184.0
[M+K]+ 332.09596 171.5
[M+H-H2O]+ 276.13006 157.3
[M+HCOO]- 338.13100 187.3
[M+CH3COO]- 352.14665 179.5
[M+Na-2H]- 314.10747 168.4
[M]+ 293.13225 167.0
[M]- 293.13335 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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