CID 87461

18122-67-3

Structural Information

Molecular Formula
C20H12ClNO6S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC4=CC=C(C=C4)S(=O)(=O)Cl)N
InChI
InChI=1S/C20H12ClNO6S/c21-29(26,27)11-7-5-10(6-8-11)28-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2
InChIKey
XKXXASMSIPLSHL-UHFFFAOYSA-N
Compound name
4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxybenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

429.0074 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.01468 193.3
[M+Na]+ 451.99662 208.4
[M+NH4]+ 447.04122 200.1
[M+K]+ 467.97056 199.7
[M-H]- 428.00012 197.0
[M+Na-2H]- 449.98207 199.3
[M]+ 429.00685 197.3
[M]- 429.00795 197.3
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