CID 214120

5h-dibenzo(a,d)cyclohepten-10-carboxylic acid, 2-(dimethylamino)ethyl ester, hydrogen fumarate

Structural Information

Molecular Formula
C20H21NO2
SMILES
CN(C)CCOC(=O)C1=CC2=CC=CC=C2CC3=CC=CC=C31
InChI
InChI=1S/C20H21NO2/c1-21(2)11-12-23-20(22)19-14-16-8-4-3-7-15(16)13-17-9-5-6-10-18(17)19/h3-10,14H,11-13H2,1-2H3
InChIKey
UTRJMJAPDFFHEA-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.15723 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.164506 170.8
[M+Na]+ 330.146448 176.2
[M-H]- 306.149954 178.4
[M+NH4]+ 325.191053 187.2
[M+K]+ 346.120388 177.4
[M+H-H2O]+ 290.154490 165.1
[M+HCOO]- 352.155431 191.9
[M+CH3COO]- 366.171081 213.3
[M+Na-2H]- 328.131896 176.2
[M]+ 307.15668142 171.6
[M]- 307.15777858 171.6
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.