CID 6455004

65036-59-1

Structural Information

Molecular Formula
C24H21N5O11S3
SMILES
COC1=CC(=C(C=C1N)OC)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H21N5O11S3/c1-39-22-12-20(23(40-2)11-17(22)25)28-27-19-7-6-18(15-5-3-13(9-16(15)19)41(30,31)32)26-29-21-10-14(42(33,34)35)4-8-24(21)43(36,37)38/h3-12H,25H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
FJXZXEQQWCISLC-UHFFFAOYSA-N
Compound name
2-[[4-[(4-amino-2,5-dimethoxyphenyl)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

651.04 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.04728 240.5
[M+Na]+ 674.02922 242.6
[M-H]- 650.03272 247.2
[M+NH4]+ 669.07382 239.1
[M+K]+ 690.00316 238.9
[M+H-H2O]+ 634.03726 229.4
[M+HCOO]- 696.03820 248.8
[M+CH3COO]- 710.05385 272.7
[M+Na-2H]- 672.01467 265.3
[M]+ 651.03945 276.4
[M]- 651.04055 276.4
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.