CID 27895

Diphenyl(ethylsulfonyl)acetic acid 2-(dimethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C20H25NO4S
SMILES
CCS(=O)(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C
InChI
InChI=1S/C20H25NO4S/c1-4-26(23,24)20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)25-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
InChIKey
JQQWCQVXNAHLSA-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-ethylsulfonyl-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.15042 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15770 189.5
[M+Na]+ 398.13964 193.6
[M-H]- 374.14314 196.6
[M+NH4]+ 393.18424 201.6
[M+K]+ 414.11358 190.8
[M+H-H2O]+ 358.14768 180.9
[M+HCOO]- 420.14862 205.5
[M+CH3COO]- 434.16427 218.5
[M+Na-2H]- 396.12509 192.6
[M]+ 375.14987 195.2
[M]- 375.15097 195.2
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.