CID 2562

Carbetapentane

Structural Information

Molecular Formula
C20H31NO3
SMILES
CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2
InChI
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
InChIKey
CFJMRBQWBDQYMK-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

84
References

9672
Patents

333.2304 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.23768 185.2
[M+Na]+ 356.21962 187.0
[M-H]- 332.22312 191.3
[M+NH4]+ 351.26422 202.2
[M+K]+ 372.19356 185.4
[M+H-H2O]+ 316.22766 177.0
[M+HCOO]- 378.22860 206.7
[M+CH3COO]- 392.24425 213.7
[M+Na-2H]- 354.20507 185.1
[M]+ 333.22985 187.9
[M]- 333.23095 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe