CID 131750914

Norchalciporyl propionate

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCC(=O)OCC/C=C/C=C\C1=NC(C=CC=C1)C
InChI
InChI=1S/C16H21NO2/c1-3-16(18)19-13-9-5-4-6-11-15-12-8-7-10-14(2)17-15/h4-8,10-12,14H,3,9,13H2,1-2H3/b5-4+,11-6-
InChIKey
AWLYBJONQDYQAK-QTJNYWJXSA-N
Compound name
[(3E,5Z)-6-(2-methyl-2H-azepin-7-yl)hexa-3,5-dienyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.15723 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 157.0
[M+Na]+ 282.146448 161.5
[M-H]- 258.149954 159.8
[M+NH4]+ 277.191053 171.7
[M+K]+ 298.120388 162.6
[M+H-H2O]+ 242.154490 150.2
[M+HCOO]- 304.155431 177.4
[M+CH3COO]- 318.171081 197.3
[M+Na-2H]- 280.131896 159.7
[M]+ 259.15668142 157.1
[M]- 259.15777858 157.1
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.