CID 6435276

Piperonyl-acrylate du diethylamino pentanol chlorhydrate [french]

Structural Information

Molecular Formula
C20H35NO4
SMILES
CCN(CC)CCCCCOC(=O)/C=C/CC1CCC2C(C1)OCO2
InChI
InChI=1S/C20H35NO4/c1-3-21(4-2)13-6-5-7-14-23-20(22)10-8-9-17-11-12-18-19(15-17)25-16-24-18/h8,10,17-19H,3-7,9,11-16H2,1-2H3/b10-8+
InChIKey
BRIVFQMQWVGBPZ-CSKARUKUSA-N
Compound name
5-(diethylamino)pentyl (E)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.25662 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.26390 193.5
[M+Na]+ 376.24584 193.8
[M-H]- 352.24934 197.6
[M+NH4]+ 371.29044 206.4
[M+K]+ 392.21978 193.8
[M+H-H2O]+ 336.25388 186.1
[M+HCOO]- 398.25482 208.8
[M+CH3COO]- 412.27047 219.0
[M+Na-2H]- 374.23129 192.1
[M]+ 353.25607 196.5
[M]- 353.25717 196.5
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.