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 155.6
[M+Na]+ 270.07685 164.1
[M-H]- 246.08035 157.1
[M+NH4]+ 265.12145 171.6
[M+K]+ 286.05079 157.3
[M+H-H2O]+ 230.08489 146.5
[M+HCOO]- 292.08583 167.7
[M+CH3COO]- 306.10148 166.2
[M+Na-2H]- 268.06230 159.7
[M]+ 247.08708 153.3
[M]- 247.08818 153.3
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.