CID 110142

Einecs 269-998-5

Structural Information

Molecular Formula
C26H18N4O8S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=N)C(=CC3=NC4=CC=C(C=C4)NNC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H18N4O8S2/c27-24-21(40(36,37)38)13-20(22-23(24)26(32)19-4-2-1-3-18(19)25(22)31)28-14-5-7-15(8-6-14)29-30-16-9-11-17(12-10-16)39(33,34)35/h1-13,27,29-30H,(H,33,34,35)(H,36,37,38)
InChIKey
NRMXLUUBBZFRMB-UHFFFAOYSA-N
Compound name
1-imino-9,10-dioxo-4-[4-[2-(4-sulfophenyl)hydrazinyl]phenyl]iminoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.0566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.06388 226.7
[M+Na]+ 601.04582 233.7
[M-H]- 577.04932 235.5
[M+NH4]+ 596.09042 229.5
[M+K]+ 617.01976 227.9
[M+H-H2O]+ 561.05386 216.6
[M+HCOO]- 623.05480 239.3
[M+CH3COO]- 637.07045 258.7
[M+Na-2H]- 599.03127 239.2
[M]+ 578.05605 231.8
[M]- 578.05715 231.8
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.