CID 13628645

100983-89-9

Structural Information

Molecular Formula
C26H30Cl2N4O10S2
SMILES
C1=CC(=C(C=C1NC2=C(C(=O)C(=C(C2=O)Cl)NC3=CC(=C(C=C3)NCCO)S(=O)(=O)CCO)Cl)S(=O)(=O)CCO)NCCO
InChI
InChI=1S/C26H30Cl2N4O10S2/c27-21-23(31-15-1-3-17(29-5-7-33)19(13-15)43(39,40)11-9-35)25(37)22(28)24(26(21)38)32-16-2-4-18(30-6-8-34)20(14-16)44(41,42)12-10-36/h1-4,13-14,29-36H,5-12H2
InChIKey
UHRFYALDABAVIC-UHFFFAOYSA-N
Compound name
2,5-dichloro-3,6-bis[4-(2-hydroxyethylamino)-3-(2-hydroxyethylsulfonyl)anilino]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.07806 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.08534 239.3
[M+Na]+ 715.06728 240.1
[M-H]- 691.07078 242.0
[M+NH4]+ 710.11188 236.1
[M+K]+ 731.04122 234.1
[M+H-H2O]+ 675.07532 232.5
[M+HCOO]- 737.07626 237.8
[M+CH3COO]- 751.09191 271.4
[M+Na-2H]- 713.05273 246.4
[M]+ 692.07751 246.8
[M]- 692.07861 246.8
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.