CID 2333908

4-(chloromethyl)-1,3-diphenyl-1h-pyrazole

Structural Information

Molecular Formula
C16H13ClN2
SMILES
C1=CC=C(C=C1)C2=NN(C=C2CCl)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClN2/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11H2
InChIKey
KIJMYHFMHWASDT-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1,3-diphenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

268.07672 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.083996 160.3
[M+Na]+ 291.065938 170.0
[M-H]- 267.069444 167.3
[M+NH4]+ 286.110543 176.3
[M+K]+ 307.039878 163.0
[M+H-H2O]+ 251.073980 150.8
[M+HCOO]- 313.074921 178.7
[M+CH3COO]- 327.090571 172.6
[M+Na-2H]- 289.051386 164.8
[M]+ 268.07617142 162.0
[M]- 268.07726858 162.0
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

patents stripe