CID 66023040

5-chloro-3-phenyl-1-(propan-2-yl)-1h-pyrazole

Structural Information

Molecular Formula
C12H13ClN2
SMILES
CC(C)N1C(=CC(=N1)C2=CC=CC=C2)Cl
InChI
InChI=1S/C12H13ClN2/c1-9(2)15-12(13)8-11(14-15)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKey
YQXSJGYEIAVWFB-UHFFFAOYSA-N
Compound name
5-chloro-3-phenyl-1-propan-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07672 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08400 147.6
[M+Na]+ 243.06594 157.4
[M-H]- 219.06944 151.8
[M+NH4]+ 238.11054 166.1
[M+K]+ 259.03988 152.5
[M+H-H2O]+ 203.07398 139.9
[M+HCOO]- 265.07492 165.0
[M+CH3COO]- 279.09057 160.6
[M+Na-2H]- 241.05139 150.9
[M]+ 220.07617 149.8
[M]- 220.07727 149.8
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.