CID 86690721

3-(chloromethyl)-2-(1-isopropyl-1h-pyrazol-5-yl)pyridine dihydrochloride

Structural Information

Molecular Formula
C12H14ClN3
SMILES
CC(C)N1C(=CC=N1)C2=C(C=CC=N2)CCl
InChI
InChI=1S/C12H14ClN3/c1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12/h3-7,9H,8H2,1-2H3
InChIKey
ATEDQANYWGMZND-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

235.08763 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09491 151.8
[M+Na]+ 258.07685 161.5
[M-H]- 234.08035 154.5
[M+NH4]+ 253.12145 168.2
[M+K]+ 274.05079 156.5
[M+H-H2O]+ 218.08489 142.9
[M+HCOO]- 280.08583 167.8
[M+CH3COO]- 294.10148 164.0
[M+Na-2H]- 256.06230 155.0
[M]+ 235.08708 154.4
[M]- 235.08818 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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