CID 72556

Brn 6077696

Structural Information

Molecular Formula
C18H18Cl2N2O4S2
SMILES
C1=CC(=C(C=C1Cl)C(=O)NCCO)SSC2=C(C=C(C=C2)Cl)C(=O)NCCO
InChI
InChI=1S/C18H18Cl2N2O4S2/c19-11-1-3-15(13(9-11)17(25)21-5-7-23)27-28-16-4-2-12(20)10-14(16)18(26)22-6-8-24/h1-4,9-10,23-24H,5-8H2,(H,21,25)(H,22,26)
InChIKey
PQVUBBUEEFPNDV-UHFFFAOYSA-N
Compound name
5-chloro-2-[[4-chloro-2-(2-hydroxyethylcarbamoyl)phenyl]disulfanyl]-N-(2-hydroxyethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

460.0085 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.01578 193.1
[M+Na]+ 482.99772 198.3
[M-H]- 459.00122 196.2
[M+NH4]+ 478.04232 201.9
[M+K]+ 498.97166 189.6
[M+H-H2O]+ 443.00576 188.1
[M+HCOO]- 505.00670 194.4
[M+CH3COO]- 519.02235 226.3
[M+Na-2H]- 480.98317 191.3
[M]+ 460.00795 199.2
[M]- 460.00905 199.2
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

patents stripe