CID 5368051

Apothesine

Structural Information

Molecular Formula
C16H23NO2
SMILES
CCN(CC)CCCOC(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3/b12-11+
InChIKey
CHLMFHKZCVSJIJ-VAWYXSNFSA-N
Compound name
3-(diethylamino)propyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.17288 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.18016 165.3
[M+Na]+ 284.16210 169.4
[M-H]- 260.16560 169.1
[M+NH4]+ 279.20670 182.2
[M+K]+ 300.13604 167.4
[M+H-H2O]+ 244.17014 157.6
[M+HCOO]- 306.17108 189.0
[M+CH3COO]- 320.18673 202.5
[M+Na-2H]- 282.14755 168.0
[M]+ 261.17233 168.9
[M]- 261.17343 168.9
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

patents stripe