CID 389048

Nsc684665

Structural Information

Molecular Formula
C20H22Cl2N2O4S4
SMILES
CS(=O)(=O)N1CC(C2=C1C=C(C=C2)SSC3=CC4=C(C=C3)C(CN4S(=O)(=O)C)CCl)CCl
InChI
InChI=1S/C20H22Cl2N2O4S4/c1-31(25,26)23-11-13(9-21)17-5-3-15(7-19(17)23)29-30-16-4-6-18-14(10-22)12-24(20(18)8-16)32(2,27)28/h3-8,13-14H,9-12H2,1-2H3
InChIKey
OXWHUGGOVWZTPF-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-6-[[3-(chloromethyl)-1-methylsulfonyl-2,3-dihydroindol-6-yl]disulfanyl]-1-methylsulfonyl-2,3-dihydroindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.98395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.99123 229.8
[M+Na]+ 574.97317 239.8
[M-H]- 550.97667 234.0
[M+NH4]+ 570.01777 240.3
[M+K]+ 590.94711 231.6
[M+H-H2O]+ 534.98121 228.9
[M+HCOO]- 596.98215 217.9
[M+CH3COO]- 610.99780 235.2
[M+Na-2H]- 572.95862 229.6
[M]+ 551.98340 236.7
[M]- 551.98450 236.7
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.