CID 73557531

Sulfur black b

Structural Information

Molecular Formula
C18H8N4O5S2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC3=C(S2)C=C4C(=C3)N=C5C=C(C(=O)C=C5S4)[N+](=O)[O-]
InChI
InChI=1S/C18H8N4O5S2/c23-14-6-16-12(5-13(14)22(26)27)20-11-4-10-17(7-18(11)29-16)28-15-2-1-8(21(24)25)3-9(15)19-10/h1-7,19H
InChIKey
PGYZAKRTYUHXRA-UHFFFAOYSA-N
Compound name
2,10-dinitro-12H-[1,4]benzothiazino[3,2-b]phenothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1312
Patents

423.99362 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.00090 179.4
[M+Na]+ 446.98284 195.3
[M+NH4]+ 442.02744 187.7
[M+K]+ 462.95678 189.4
[M-H]- 422.98634 185.0
[M+Na-2H]- 444.96829 185.0
[M]+ 423.99307 184.0
[M]- 423.99417 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe