CID 105917

Einecs 267-524-1

Structural Information

Molecular Formula
C22H16ClN3O9S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC(=O)CCl)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C22H16ClN3O9S2/c23-9-17(27)26-13-6-5-10(7-15(13)36(30,31)32)25-14-8-16(37(33,34)35)20(24)19-18(14)21(28)11-3-1-2-4-12(11)22(19)29/h1-8,25H,9,24H2,(H,26,27)(H,30,31,32)(H,33,34,35)
InChIKey
RTJFTHFMCITHCA-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[(2-chloroacetyl)amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.00165 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.00893 218.4
[M+Na]+ 587.99087 226.7
[M+NH4]+ 583.03547 220.5
[M+K]+ 603.96481 221.1
[M-H]- 563.99437 218.8
[M+Na-2H]- 585.97632 221.5
[M]+ 565.00110 220.4
[M]- 565.00220 220.4
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

No patent data available for this compound.