CID 216038

2-dimethylaminoethyl 4-phenyl-4-(phenylthio)butyrate hydrogen maleate

Structural Information

Molecular Formula
C20H25NO2S
SMILES
CN(C)CCOC(=O)CCC(C1=CC=CC=C1)SC2=CC=CC=C2
InChI
InChI=1S/C20H25NO2S/c1-21(2)15-16-23-20(22)14-13-19(17-9-5-3-6-10-17)24-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3
InChIKey
LUFYNRAPRVBUQK-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 4-phenyl-4-phenylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1606 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16788 184.4
[M+Na]+ 366.14982 187.4
[M-H]- 342.15332 191.1
[M+NH4]+ 361.19442 197.9
[M+K]+ 382.12376 184.0
[M+H-H2O]+ 326.15786 175.2
[M+HCOO]- 388.15880 201.6
[M+CH3COO]- 402.17445 216.0
[M+Na-2H]- 364.13527 184.0
[M]+ 343.16005 189.1
[M]- 343.16115 189.1
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.