CID 6334803

Nsc605766

Structural Information

Molecular Formula
C22H21N5O9S2
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)N/N=C(/C(=O)NC2=CC=CC=C2)\N=NC3=C(C=CC(=C3)S(=O)(=O)O)OC
InChI
InChI=1S/C22H21N5O9S2/c1-35-19-10-8-15(37(29,30)31)12-17(19)24-26-21(22(28)23-14-6-4-3-5-7-14)27-25-18-13-16(38(32,33)34)9-11-20(18)36-2/h3-13,24H,1-2H3,(H,23,28)(H,29,30,31)(H,32,33,34)/b26-21-,27-25?
InChIKey
FKFFIBHARVZJSX-KDHGYWTRSA-N
Compound name
3-[(2Z)-2-[2-anilino-1-[(2-methoxy-5-sulfophenyl)diazenyl]-2-oxoethylidene]hydrazinyl]-4-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.07806 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.08534 223.4
[M+Na]+ 586.06728 224.9
[M-H]- 562.07078 232.1
[M+NH4]+ 581.11188 225.3
[M+K]+ 602.04122 222.3
[M+H-H2O]+ 546.07532 211.9
[M+HCOO]- 608.07626 238.7
[M+CH3COO]- 622.09191 256.5
[M+Na-2H]- 584.05273 231.8
[M]+ 563.07751 229.0
[M]- 563.07861 229.0
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.