CID 39818

1,3-benzodioxole-2-acetic acid, 2-phenyl-, 2-diethylaminoethyl ester, maleate

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCN(CC)CCOC(=O)CC1(OC2=CC=CC=C2O1)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO4/c1-3-22(4-2)14-15-24-20(23)16-21(17-10-6-5-7-11-17)25-18-12-8-9-13-19(18)26-21/h5-13H,3-4,14-16H2,1-2H3
InChIKey
SLENYBLXDGSLLE-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(2-phenyl-1,3-benzodioxol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.17834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 187.6
[M+Na]+ 378.16756 192.5
[M-H]- 354.17106 196.9
[M+NH4]+ 373.21216 202.3
[M+K]+ 394.14150 192.4
[M+H-H2O]+ 338.17560 179.6
[M+HCOO]- 400.17654 208.2
[M+CH3COO]- 414.19219 217.5
[M+Na-2H]- 376.15301 191.6
[M]+ 355.17779 193.8
[M]- 355.17889 193.8
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