CID 3034770

2,6-dithiobenzamidoanthraquinone

Structural Information

Molecular Formula
C28H18N2O2S2
SMILES
C1=CC=C(C=C1)C(=S)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=CC(=C4)NC(=S)C5=CC=CC=C5
InChI
InChI=1S/C28H18N2O2S2/c31-25-22-14-12-20(30-28(34)18-9-5-2-6-10-18)16-24(22)26(32)21-13-11-19(15-23(21)25)29-27(33)17-7-3-1-4-8-17/h1-16H,(H,29,33)(H,30,34)
InChIKey
KHMGYVWUOXVNNR-UHFFFAOYSA-N
Compound name
N-[6-(benzenecarbonothioylamino)-9,10-dioxoanthracen-2-yl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.08096 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.08824 207.5
[M+Na]+ 501.07018 213.7
[M-H]- 477.07368 216.7
[M+NH4]+ 496.11478 216.4
[M+K]+ 517.04412 204.3
[M+H-H2O]+ 461.07822 198.2
[M+HCOO]- 523.07916 216.9
[M+CH3COO]- 537.09481 214.5
[M+Na-2H]- 499.05563 210.5
[M]+ 478.08041 207.5
[M]- 478.08151 207.5
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.