CID 14576151

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

Structural Information

Molecular Formula
C13H13ClN2
SMILES
C1CC2=C(C1)N(N=C2CCl)C3=CC=CC=C3
InChI
InChI=1S/C13H13ClN2/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
JZQCNZOQBXKTDJ-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07672 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.083996 152.7
[M+Na]+ 255.065938 162.6
[M-H]- 231.069444 157.7
[M+NH4]+ 250.110543 173.4
[M+K]+ 271.039878 157.0
[M+H-H2O]+ 215.073980 144.9
[M+HCOO]- 277.074921 170.0
[M+CH3COO]- 291.090571 165.5
[M+Na-2H]- 253.051386 155.3
[M]+ 232.07617142 154.1
[M]- 232.07726858 154.1
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.