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]+ 248.094906 155.6
[M+Na]+ 270.076848 164.1
[M-H]- 246.080354 157.1
[M+NH4]+ 265.121453 171.6
[M+K]+ 286.050788 157.3
[M+H-H2O]+ 230.084890 146.5
[M+HCOO]- 292.085831 167.7
[M+CH3COO]- 306.101481 166.2
[M+Na-2H]- 268.062296 159.7
[M]+ 247.08708142 153.3
[M]- 247.08817858 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.