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]+ 260.16451 157.0
[M+Na]+ 282.14645 161.5
[M-H]- 258.14995 159.8
[M+NH4]+ 277.19105 171.7
[M+K]+ 298.12039 162.6
[M+H-H2O]+ 242.15449 150.2
[M+HCOO]- 304.15543 177.4
[M+CH3COO]- 318.17108 197.3
[M+Na-2H]- 280.13190 159.7
[M]+ 259.15668 157.1
[M]- 259.15778 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.