CID 155662

9,10-anthracenedione, 1,5-bis[[1-(2-hydroxyethyl)-1h-1,2,4-triazol-3-yl]thio]-

Structural Information

Molecular Formula
C22H18N6O4S2
SMILES
C1=CC2=C(C(=C1)SC3=NN(C=N3)CCO)C(=O)C4=C(C2=O)C(=CC=C4)SC5=NN(C=N5)CCO
InChI
InChI=1S/C22H18N6O4S2/c29-9-7-27-11-23-21(25-27)33-15-5-1-3-13-17(15)20(32)14-4-2-6-16(18(14)19(13)31)34-22-24-12-28(26-22)8-10-30/h1-6,11-12,29-30H,7-10H2
InChIKey
PIQPKOSVPGQGKU-UHFFFAOYSA-N
Compound name
1,5-bis[[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

494.0831 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09038 210.4
[M+Na]+ 517.07232 223.1
[M-H]- 493.07582 214.1
[M+NH4]+ 512.11692 215.6
[M+K]+ 533.04626 214.2
[M+H-H2O]+ 477.08036 203.8
[M+HCOO]- 539.08130 215.9
[M+CH3COO]- 553.09695 217.7
[M+Na-2H]- 515.05777 208.1
[M]+ 494.08255 218.9
[M]- 494.08365 218.9
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

patents stripe