CID 9570177

Chocolate brown ht

Structural Information

Molecular Formula
C27H20N4O9S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N/N=C/3\C=C(C(=O)/C(=N\NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)/C3=O)CO
InChI
InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22+,31-25+
InChIKey
QYZJZOXEQZLXDY-AIWRBXEOSA-N
Compound name
4-[(2E)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

10
Patents

608.0672 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.07448 230.3
[M+Na]+ 631.05642 241.3
[M+NH4]+ 626.10102 232.4
[M+K]+ 647.03036 233.5
[M-H]- 607.05992 234.7
[M+Na-2H]- 629.04187 238.5
[M]+ 608.06665 233.6
[M]- 608.06775 233.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.