CID 33728093

1023817-31-3

Structural Information

Molecular Formula
C13H14ClN3
SMILES
C1CN(CC2=C1NN=C2Cl)CC3=CC=CC=C3
InChI
InChI=1S/C13H14ClN3/c14-13-11-9-17(7-6-12(11)15-16-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)
InChIKey
SPNCBXLNKWCSFK-UHFFFAOYSA-N
Compound name
5-benzyl-3-chloro-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.08763 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09491 154.9
[M+Na]+ 270.07685 169.6
[M+NH4]+ 265.12145 164.0
[M+K]+ 286.05079 162.7
[M-H]- 246.08035 157.9
[M+Na-2H]- 268.06230 162.2
[M]+ 247.08708 158.1
[M]- 247.08818 158.1
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.