CID 3070545

4h-1,3-benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-

Structural Information

Molecular Formula
C20H22ClNO4
SMILES
C[C@@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OCCN(C)C)C3=CC=CC=C3
InChI
InChI=1S/C20H22ClNO4/c1-20(14-7-5-4-6-8-14)16-13-15(21)9-10-17(16)25-19(26-20)18(23)24-12-11-22(2)3/h4-10,13,19H,11-12H2,1-3H3/t19-,20-/m0/s1
InChIKey
PVFPBUJTWLBYRO-PMACEKPBSA-N
Compound name
2-(dimethylamino)ethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.12375 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13103 189.0
[M+Na]+ 398.11297 196.1
[M-H]- 374.11647 198.7
[M+NH4]+ 393.15757 202.5
[M+K]+ 414.08691 195.1
[M+H-H2O]+ 358.12101 181.0
[M+HCOO]- 420.12195 203.3
[M+CH3COO]- 434.13760 221.3
[M+Na-2H]- 396.09842 193.4
[M]+ 375.12320 196.0
[M]- 375.12430 196.0
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.