CID 4367845

Q180 1-(bromothio)anthraquinone

Structural Information

Molecular Formula
C14H7BrO2S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)SBr
InChI
InChI=1S/C14H7BrO2S/c15-18-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
InChIKey
XSQZEVDURZPZPA-UHFFFAOYSA-N
Compound name
(9,10-dioxoanthracen-1-yl) thiohypobromite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

317.935 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.94228 151.7
[M+Na]+ 340.92422 165.6
[M-H]- 316.92772 160.3
[M+NH4]+ 335.96882 173.0
[M+K]+ 356.89816 153.0
[M+H-H2O]+ 300.93226 152.4
[M+HCOO]- 362.93320 166.6
[M+CH3COO]- 376.94885 166.8
[M+Na-2H]- 338.90967 159.0
[M]+ 317.93445 173.4
[M]- 317.93555 173.4
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