CID 365819

Nsc633894

Structural Information

Molecular Formula
C17H21NO
SMILES
C1CCNC(=O)C(C1)CCCC#CC2=CC=CC=C2
InChI
InChI=1S/C17H21NO/c19-17-16(13-7-8-14-18-17)12-6-2-5-11-15-9-3-1-4-10-15/h1,3-4,9-10,16H,2,6-8,12-14H2,(H,18,19)
InChIKey
WPRPTHZKDWEIPC-UHFFFAOYSA-N
Compound name
3-(5-phenylpent-4-ynyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.16231 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.16959 159.1
[M+Na]+ 278.15153 164.1
[M-H]- 254.15503 160.7
[M+NH4]+ 273.19613 170.9
[M+K]+ 294.12547 160.7
[M+H-H2O]+ 238.15957 146.1
[M+HCOO]- 300.16051 170.3
[M+CH3COO]- 314.17616 199.5
[M+Na-2H]- 276.13698 160.4
[M]+ 255.16176 146.7
[M]- 255.16286 146.7
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.