CID 87078

Einecs 241-392-5

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
C1CCC(CC1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)SCCO
InChI
InChI=1S/C22H24N2O3S/c23-20-17(28-11-10-25)12-16(24-13-6-2-1-3-7-13)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h4-5,8-9,12-13,24-25H,1-3,6-7,10-11,23H2
InChIKey
CBPYVXPFDNCXPY-UHFFFAOYSA-N
Compound name
1-amino-4-(cyclohexylamino)-2-(2-hydroxyethylsulfanyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

396.15076 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 188.4
[M+Na]+ 419.13998 193.4
[M-H]- 395.14348 193.5
[M+NH4]+ 414.18458 200.5
[M+K]+ 435.11392 186.5
[M+H-H2O]+ 379.14802 180.3
[M+HCOO]- 441.14896 199.4
[M+CH3COO]- 455.16461 196.2
[M+Na-2H]- 417.12543 189.4
[M]+ 396.15021 185.8
[M]- 396.15131 185.8
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.