CID 210656

Poli 72

Structural Information

Molecular Formula
C21H27N3O
SMILES
C1CCN(CC1)CCC(=O)C2=NN(C3=C2CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C21H27N3O/c25-20(13-16-23-14-7-2-8-15-23)21-18-11-5-6-12-19(18)24(22-21)17-9-3-1-4-10-17/h1,3-4,9-10H,2,5-8,11-16H2
InChIKey
NPBGKBCCRDEIEJ-UHFFFAOYSA-N
Compound name
1-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.21542 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.222696 184.1
[M+Na]+ 360.204638 186.6
[M-H]- 336.208144 188.5
[M+NH4]+ 355.249243 195.0
[M+K]+ 376.178578 180.7
[M+H-H2O]+ 320.212680 172.1
[M+HCOO]- 382.213621 195.9
[M+CH3COO]- 396.229271 191.3
[M+Na-2H]- 358.190086 182.8
[M]+ 337.21487142 177.4
[M]- 337.21596858 177.4
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.