CID 38485

5h-benzocycloheptene-9-acetic acid, 6,7-dihydro-, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C17H23NO2
SMILES
CN(C)CCOC(=O)CC1=CC2=C(CCCC=C2)C=C1
InChI
InChI=1S/C17H23NO2/c1-18(2)10-11-20-17(19)13-14-8-9-15-6-4-3-5-7-16(15)12-14/h5,7-9,12H,3-4,6,10-11,13H2,1-2H3
InChIKey
FOVMWSLTGDEKOQ-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-(8,9-dihydro-7H-benzo[7]annulen-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.17288 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 161.6
[M+Na]+ 296.16210 164.9
[M-H]- 272.16560 167.7
[M+NH4]+ 291.20670 178.2
[M+K]+ 312.13604 167.5
[M+H-H2O]+ 256.17014 155.8
[M+HCOO]- 318.17108 182.6
[M+CH3COO]- 332.18673 206.3
[M+Na-2H]- 294.14755 165.4
[M]+ 273.17233 161.0
[M]- 273.17343 161.0
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.