CID 11200445

Pm-20

Structural Information

Molecular Formula
C20H19NO4S2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C(=O)C(=C(C3=O)SCCO)SCCO
InChI
InChI=1S/C20H19NO4S2/c22-10-12-26-17-18(27-13-11-23)20(25)21(19(17)24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,22-23H,10-13H2
InChIKey
RFZCIUONZTUZER-UHFFFAOYSA-N
Compound name
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenylphenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

401.07556 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.08284 191.2
[M+Na]+ 424.06478 199.3
[M-H]- 400.06828 197.1
[M+NH4]+ 419.10938 202.3
[M+K]+ 440.03872 191.2
[M+H-H2O]+ 384.07282 184.0
[M+HCOO]- 446.07376 201.0
[M+CH3COO]- 460.08941 214.2
[M+Na-2H]- 422.05023 187.4
[M]+ 401.07501 195.6
[M]- 401.07611 195.6
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