CID 120739

Metcaraphen

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC(=C(C=C2)C)C
InChI
InChI=1S/C20H31NO2/c1-5-21(6-2)13-14-23-19(22)20(11-7-8-12-20)18-10-9-16(3)17(4)15-18/h9-10,15H,5-8,11-14H2,1-4H3
InChIKey
PZXHGLCYRMTHNF-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-(3,4-dimethylphenyl)cyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

354
References

4889
Patents

317.23547 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 180.4
[M+Na]+ 340.22469 184.3
[M-H]- 316.22819 187.5
[M+NH4]+ 335.26929 199.0
[M+K]+ 356.19863 182.2
[M+H-H2O]+ 300.23273 173.2
[M+HCOO]- 362.23367 201.8
[M+CH3COO]- 376.24932 214.1
[M+Na-2H]- 338.21014 179.1
[M]+ 317.23492 182.6
[M]- 317.23602 182.6
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

patents stripe