CID 47002186

3-(chloromethyl)-1-(4-fluorophenyl)-1h,4h,5h,6h-cyclopenta[c]pyrazole

Structural Information

Molecular Formula
C13H12ClFN2
SMILES
C1CC2=C(C1)N(N=C2CCl)C3=CC=C(C=C3)F
InChI
InChI=1S/C13H12ClFN2/c14-8-12-11-2-1-3-13(11)17(16-12)10-6-4-9(15)5-7-10/h4-7H,1-3,8H2
InChIKey
VUAAAHVQNVXCOM-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0673 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.07458 154.8
[M+Na]+ 273.05652 165.7
[M-H]- 249.06002 158.8
[M+NH4]+ 268.10112 175.0
[M+K]+ 289.03046 159.5
[M+H-H2O]+ 233.06456 146.4
[M+HCOO]- 295.06550 171.1
[M+CH3COO]- 309.08115 167.5
[M+Na-2H]- 271.04197 156.2
[M]+ 250.06675 155.6
[M]- 250.06785 155.6
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.