CID 457520

2,2'-dithiobis(n-(ethoxycarbonyl)methyl)benzamide)

Structural Information

Molecular Formula
C22H24N2O6S2
SMILES
CCOC(=O)CNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCC(=O)OCC
InChI
InChI=1S/C22H24N2O6S2/c1-3-29-19(25)13-23-21(27)15-9-5-7-11-17(15)31-32-18-12-8-6-10-16(18)22(28)24-14-20(26)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
NJKSDRWYJVZSBD-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

476.10757 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.11485 210.7
[M+Na]+ 499.09679 211.9
[M-H]- 475.10029 215.0
[M+NH4]+ 494.14139 217.3
[M+K]+ 515.07073 207.2
[M+H-H2O]+ 459.10483 200.9
[M+HCOO]- 521.10577 221.0
[M+CH3COO]- 535.12142 235.7
[M+Na-2H]- 497.08224 208.1
[M]+ 476.10702 217.3
[M]- 476.10812 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.