CID 57016

Brn 1439117

Structural Information

Molecular Formula
C21H29NO4
SMILES
CCN(CC)CCOC(=O)C1=CC=CC=C1C2(CC(OC2=O)C)CC=C
InChI
InChI=1S/C21H29NO4/c1-5-12-21(15-16(4)26-20(21)24)18-11-9-8-10-17(18)19(23)25-14-13-22(6-2)7-3/h5,8-11,16H,1,6-7,12-15H2,2-4H3
InChIKey
NIOMPBNQUGQPII-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(5-methyl-2-oxo-3-prop-2-enyloxolan-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.20966 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.21694 188.2
[M+Na]+ 382.19888 197.2
[M+NH4]+ 377.24348 195.0
[M+K]+ 398.17282 191.4
[M-H]- 358.20238 191.7
[M+Na-2H]- 380.18433 192.4
[M]+ 359.20911 190.3
[M]- 359.21021 190.3
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.