CID 210660

Poli 94

Structural Information

Molecular Formula
C22H29N3O
SMILES
C1CCCN(CC1)CCC(=O)C2=NN(C3=C2CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C22H29N3O/c26-21(14-17-24-15-8-1-2-9-16-24)22-19-12-6-7-13-20(19)25(23-22)18-10-4-3-5-11-18/h3-5,10-11H,1-2,6-9,12-17H2
InChIKey
QFOVOZWLDAGXKK-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.23105 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.23833 187.5
[M+Na]+ 374.22027 189.2
[M-H]- 350.22377 193.1
[M+NH4]+ 369.26487 197.3
[M+K]+ 390.19421 186.6
[M+H-H2O]+ 334.22831 175.7
[M+HCOO]- 396.22925 199.0
[M+CH3COO]- 410.24490 194.2
[M+Na-2H]- 372.20572 185.6
[M]+ 351.23050 178.6
[M]- 351.23160 178.6
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.