CID 46854649

Octanethio-9-methyl-1,4-acridinedione

Structural Information

Molecular Formula
C22H25NO2S
SMILES
CCCCCCCCSC1=CC(=O)C2=NC3=CC=CC=C3C(=C2C1=O)C
InChI
InChI=1S/C22H25NO2S/c1-3-4-5-6-7-10-13-26-19-14-18(24)21-20(22(19)25)15(2)16-11-8-9-12-17(16)23-21/h8-9,11-12,14H,3-7,10,13H2,1-2H3
InChIKey
ASCGCLNOXGPBEM-UHFFFAOYSA-N
Compound name
9-methyl-2-octylsulfanylacridine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1606 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16788 187.7
[M+Na]+ 390.14982 196.0
[M-H]- 366.15332 191.0
[M+NH4]+ 385.19442 202.0
[M+K]+ 406.12376 189.0
[M+H-H2O]+ 350.15786 179.4
[M+HCOO]- 412.15880 200.3
[M+CH3COO]- 426.17445 220.2
[M+Na-2H]- 388.13527 188.6
[M]+ 367.16005 194.3
[M]- 367.16115 194.3
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.