CID 22628

116-81-4

Structural Information

Molecular Formula
C14H8BrNO5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br
InChI
InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)
InChIKey
QZZSAWGVHXXMID-UHFFFAOYSA-N
Compound name
1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

915
Patents

380.93066 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.93794 164.4
[M+Na]+ 403.91988 177.8
[M-H]- 379.92338 171.1
[M+NH4]+ 398.96448 181.6
[M+K]+ 419.89382 165.1
[M+H-H2O]+ 363.92792 164.4
[M+HCOO]- 425.92886 176.8
[M+CH3COO]- 439.94451 211.8
[M+Na-2H]- 401.90533 171.2
[M]+ 380.93011 185.5
[M]- 380.93121 185.5
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