CID 77380

3767-68-8

Structural Information

Molecular Formula
C21H12N2O2S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)SC4=NC5=CC=CC=C5S4)N
InChI
InChI=1S/C21H12N2O2S2/c22-13-9-10-16(27-21-23-14-7-3-4-8-15(14)26-21)18-17(13)19(24)11-5-1-2-6-12(11)20(18)25/h1-10H,22H2
InChIKey
LZBSRGGBVAHAED-UHFFFAOYSA-N
Compound name
1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

388.03403 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04131 185.2
[M+Na]+ 411.02325 198.0
[M-H]- 387.02675 193.4
[M+NH4]+ 406.06785 201.0
[M+K]+ 426.99719 189.5
[M+H-H2O]+ 371.03129 178.8
[M+HCOO]- 433.03223 197.0
[M+CH3COO]- 447.04788 196.2
[M+Na-2H]- 409.00870 188.9
[M]+ 388.03348 190.6
[M]- 388.03458 190.6
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