CID 71756122

5-chloro-3-methyl-1-(2-methylpropyl)-4-(pyrrolidin-2-yl)-1h-pyrazole

Structural Information

Molecular Formula
C12H20ClN3
SMILES
CC1=NN(C(=C1C2CCCN2)Cl)CC(C)C
InChI
InChI=1S/C12H20ClN3/c1-8(2)7-16-12(13)11(9(3)15-16)10-5-4-6-14-10/h8,10,14H,4-7H2,1-3H3
InChIKey
HZRKIQZSTBBORH-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-(2-methylpropyl)-4-pyrrolidin-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13458 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.14186 158.9
[M+Na]+ 264.12380 166.8
[M-H]- 240.12730 160.2
[M+NH4]+ 259.16840 176.4
[M+K]+ 280.09774 162.0
[M+H-H2O]+ 224.13184 150.9
[M+HCOO]- 286.13278 171.3
[M+CH3COO]- 300.14843 190.6
[M+Na-2H]- 262.10925 156.1
[M]+ 241.13403 157.9
[M]- 241.13513 157.9
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.