CID 210664

Poli 86

Structural Information

Molecular Formula
C22H29N3O2
SMILES
COC1=CC=C(C=C1)N2C3=C(CCCC3)C(=N2)C(=O)CCN4CCCCC4
InChI
InChI=1S/C22H29N3O2/c1-27-18-11-9-17(10-12-18)25-20-8-4-3-7-19(20)22(23-25)21(26)13-16-24-14-5-2-6-15-24/h9-12H,2-8,13-16H2,1H3
InChIKey
IDOBALJOPLVWIX-UHFFFAOYSA-N
Compound name
1-[1-(4-methoxyphenyl)-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

367.22598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.23326 191.9
[M+Na]+ 390.21520 194.6
[M-H]- 366.21870 196.4
[M+NH4]+ 385.25980 201.7
[M+K]+ 406.18914 189.2
[M+H-H2O]+ 350.22324 179.9
[M+HCOO]- 412.22418 203.4
[M+CH3COO]- 426.23983 198.8
[M+Na-2H]- 388.20065 189.4
[M]+ 367.22543 187.3
[M]- 367.22653 187.3
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.