CID 9574189

Lucifer yellow ch monohydrazone

Structural Information

Molecular Formula
C27H19N5O10S2
SMILES
C1=CC(=CC=C1/C=N\NC(=O)NN2C(=O)C3=CC(=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O)S(=O)(=O)O)C5=CC=C(C=C5)C=O
InChI
InChI=1S/C27H19N5O10S2/c28-24-19-9-18(43(37,38)39)10-20-23(19)21(11-22(24)44(40,41)42)26(35)32(25(20)34)31-27(36)30-29-12-14-1-5-16(6-2-14)17-7-3-15(13-33)4-8-17/h1-13H,28H2,(H2,30,31,36)(H,37,38,39)(H,40,41,42)/b29-12-
InChIKey
IVCSQKXAGWTDBP-ULPWCQAASA-N
Compound name
6-amino-2-[[(Z)-[4-(4-formylphenyl)phenyl]methylideneamino]carbamoylamino]-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

637.0573 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.06458 236.1
[M+Na]+ 660.04652 245.6
[M-H]- 636.05002 235.3
[M+NH4]+ 655.09112 240.4
[M+K]+ 676.02046 234.8
[M+H-H2O]+ 620.05456 227.3
[M+HCOO]- 682.05550 242.1
[M+CH3COO]- 696.07115 271.5
[M+Na-2H]- 658.03197 257.2
[M]+ 637.05675 267.4
[M]- 637.05785 267.4
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.