CID 121107

2-diethylaminoethyl dibenzo(a,d)cycloheptadiene-5-carboxylate hydrochloride

Structural Information

Molecular Formula
C22H27NO2
SMILES
CCN(CC)CCOC(=O)C1C2=CC=CC=C2CCC3=CC=CC=C13
InChI
InChI=1S/C22H27NO2/c1-3-23(4-2)15-16-25-22(24)21-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)21/h5-12,21H,3-4,13-16H2,1-2H3
InChIKey
FCKXCGJLSYUXFS-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2042 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 180.4
[M+Na]+ 360.19342 184.0
[M-H]- 336.19692 187.1
[M+NH4]+ 355.23802 195.5
[M+K]+ 376.16736 184.7
[M+H-H2O]+ 320.20146 174.2
[M+HCOO]- 382.20240 199.4
[M+CH3COO]- 396.21805 219.2
[M+Na-2H]- 358.17887 183.8
[M]+ 337.20365 180.5
[M]- 337.20475 180.5
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.