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 215.6
[M+Na]+ 587.99087 221.1
[M-H]- 563.99437 219.6
[M+NH4]+ 583.03547 219.8
[M+K]+ 603.96481 216.4
[M+H-H2O]+ 547.99891 209.8
[M+HCOO]- 609.99985 218.0
[M+CH3COO]- 624.01550 251.2
[M+Na-2H]- 585.97632 223.8
[M]+ 565.00110 222.0
[M]- 565.00220 222.0
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.