CID 87461

Benzenesulfonyl chloride, 4-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-

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

23
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 192.8
[M+Na]+ 451.99662 203.7
[M-H]- 428.00012 200.4
[M+NH4]+ 447.04122 204.9
[M+K]+ 467.97056 197.8
[M+H-H2O]+ 412.00466 186.2
[M+HCOO]- 474.00560 202.5
[M+CH3COO]- 488.02125 224.9
[M+Na-2H]- 449.98207 197.3
[M]+ 429.00685 199.6
[M]- 429.00795 199.6
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