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[d]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]+ 338.222696 183.5
[M+Na]+ 360.204638 186.4
[M-H]- 336.208144 190.2
[M+NH4]+ 355.249243 195.8
[M+K]+ 376.178578 183.9
[M+H-H2O]+ 320.212680 172.5
[M+HCOO]- 382.213621 197.6
[M+CH3COO]- 396.229271 191.4
[M+Na-2H]- 358.190086 180.1
[M]+ 337.21487142 176.6
[M]- 337.21596858 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.