CID 116603

64346-74-3

Structural Information

Molecular Formula
C26H19N5O9S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C26H19N5O9S3/c27-21-8-9-22(18-4-2-1-3-17(18)21)28-30-24-11-10-23(19-7-5-15(13-20(19)24)41(32,33)34)29-31-25-14-16(42(35,36)37)6-12-26(25)43(38,39)40/h1-14H,27H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
KOOBYZVPBLDRQQ-UHFFFAOYSA-N
Compound name
2-[[4-[(4-aminonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.0345 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.04178 238.5
[M+Na]+ 664.02372 242.8
[M-H]- 640.02722 246.1
[M+NH4]+ 659.06832 238.7
[M+K]+ 679.99766 237.7
[M+H-H2O]+ 624.03176 228.1
[M+HCOO]- 686.03270 247.2
[M+CH3COO]- 700.04835 269.9
[M+Na-2H]- 662.00917 256.4
[M]+ 641.03395 244.0
[M]- 641.03505 244.0
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.