CID 378385

Nsc660684

Structural Information

Molecular Formula
C21H24N2O
SMILES
CC(=O)C12CC(C1C=CC3=CC=CC=C23)(C#N)N4CCCCCC4
InChI
InChI=1S/C21H24N2O/c1-16(24)21-14-20(15-22,23-12-6-2-3-7-13-23)19(21)11-10-17-8-4-5-9-18(17)21/h4-5,8-11,19H,2-3,6-7,12-14H2,1H3
InChIKey
WBPSNDAFOQNRDN-UHFFFAOYSA-N
Compound name
8b-acetyl-2-(azepan-1-yl)-1,2a-dihydrocyclobuta[a]naphthalene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.18887 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19615 179.3
[M+Na]+ 343.17809 186.5
[M-H]- 319.18159 184.9
[M+NH4]+ 338.22269 189.5
[M+K]+ 359.15203 182.3
[M+H-H2O]+ 303.18613 163.0
[M+HCOO]- 365.18707 189.0
[M+CH3COO]- 379.20272 186.6
[M+Na-2H]- 341.16354 181.8
[M]+ 320.18832 176.2
[M]- 320.18942 176.2
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.