CID 50997

5h-dibenzo(a,d)cycloheptene, 10,11-dihydro-5-(1-methyl-3-pyrrolidinylmethyl)-, oxalate

Structural Information

Molecular Formula
C21H25N
SMILES
CN1CCC(C1)CC2C3=CC=CC=C3CCC4=CC=CC=C24
InChI
InChI=1S/C21H25N/c1-22-13-12-16(15-22)14-21-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)21/h2-9,16,21H,10-15H2,1H3
InChIKey
YLKNMAFQYZATPT-UHFFFAOYSA-N
Compound name
1-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.1987 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.205976 172.1
[M+Na]+ 314.187918 177.3
[M-H]- 290.191424 179.5
[M+NH4]+ 309.232523 189.0
[M+K]+ 330.161858 173.9
[M+H-H2O]+ 274.195960 165.1
[M+HCOO]- 336.196901 188.4
[M+CH3COO]- 350.212551 182.0
[M+Na-2H]- 312.173366 173.6
[M]+ 291.19815142 166.2
[M]- 291.19924858 166.2
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.