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[c]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]+ 233.08400 152.7
[M+Na]+ 255.06594 162.6
[M-H]- 231.06944 157.7
[M+NH4]+ 250.11054 173.4
[M+K]+ 271.03988 157.0
[M+H-H2O]+ 215.07398 144.9
[M+HCOO]- 277.07492 170.0
[M+CH3COO]- 291.09057 165.5
[M+Na-2H]- 253.05139 155.3
[M]+ 232.07617 154.1
[M]- 232.07727 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.