CID 210658

Poli 95

Structural Information

Molecular Formula
C21H27N3O
SMILES
C1CCCN(CC1)CCC(=O)C2=NN(C3=C2CCC3)C4=CC=CC=C4
InChI
InChI=1S/C21H27N3O/c25-20(13-16-23-14-6-1-2-7-15-23)21-18-11-8-12-19(18)24(22-21)17-9-4-3-5-10-17/h3-5,9-10H,1-2,6-8,11-16H2
InChIKey
RUAMPFICKAACQE-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.21542 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.22270 183.5
[M+Na]+ 360.20464 186.4
[M-H]- 336.20814 190.2
[M+NH4]+ 355.24924 195.8
[M+K]+ 376.17858 183.9
[M+H-H2O]+ 320.21268 172.5
[M+HCOO]- 382.21362 197.6
[M+CH3COO]- 396.22927 191.4
[M+Na-2H]- 358.19009 180.1
[M]+ 337.21487 176.6
[M]- 337.21597 176.6
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.