CID 395652

Nsc700434

Structural Information

Molecular Formula
C30H28Cl2N4O6S2
SMILES
C1C(=O)N(C(=S)N(C1=O)C(=O)CCCCCCCCC(=O)N2C(=O)CC(=O)N(C2=S)C3=CC(=CC=C3)Cl)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C30H28Cl2N4O6S2/c31-19-9-7-11-21(15-19)33-25(39)17-27(41)35(29(33)43)23(37)13-5-3-1-2-4-6-14-24(38)36-28(42)18-26(40)34(30(36)44)22-12-8-10-20(32)16-22/h7-12,15-16H,1-6,13-14,17-18H2
InChIKey
PWTPRJRATZZYNB-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-[10-[3-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]-10-oxodecanoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.0827 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.08998 244.1
[M+Na]+ 697.07192 248.5
[M-H]- 673.07542 249.2
[M+NH4]+ 692.11652 240.3
[M+K]+ 713.04586 239.2
[M+H-H2O]+ 657.07996 234.5
[M+HCOO]- 719.08090 233.8
[M+CH3COO]- 733.09655 266.8
[M+Na-2H]- 695.05737 234.2
[M]+ 674.08215 248.7
[M]- 674.08325 248.7
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.