CID 6455814

68228-12-6

Structural Information

Molecular Formula
C21H15ClN2O5S
SMILES
CC1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)NC4=C(C(=CC=C4)S(=O)(=O)O)Cl
InChI
InChI=1S/C21H15ClN2O5S/c1-10-9-14(24-13-7-4-8-15(18(13)22)30(27,28)29)16-17(19(10)23)21(26)12-6-3-2-5-11(12)20(16)25/h2-9,24H,23H2,1H3,(H,27,28,29)
InChIKey
HIKFDLKDRNHDIC-UHFFFAOYSA-N
Compound name
3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.03903 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04631 199.0
[M+Na]+ 465.02825 213.4
[M+NH4]+ 460.07285 205.7
[M+K]+ 481.00219 204.6
[M-H]- 441.03175 203.4
[M+Na-2H]- 463.01370 204.7
[M]+ 442.03848 203.1
[M]- 442.03958 203.1
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

No patent data available for this compound.