CID 112251

69178-38-7

Structural Information

Molecular Formula
C26H20N6O10S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)N)N)O
InChI
InChI=1S/C26H20N6O10S3/c27-14-5-6-20(18(28)11-14)30-31-21-12-17-13(9-23(21)44(37,38)39)10-24(45(40,41)42)25(26(17)33)32-29-19-7-8-22(43(34,35)36)16-4-2-1-3-15(16)19/h1-12,33H,27-28H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
JDRNXENEFDFXKD-UHFFFAOYSA-N
Compound name
6-[(2,4-diaminophenyl)diazenyl]-4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.0403 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.04758 250.7
[M+Na]+ 695.02952 263.6
[M-H]- 671.03302 253.1
[M+NH4]+ 690.07412 257.2
[M+K]+ 711.00346 253.5
[M+H-H2O]+ 655.03756 237.1
[M+HCOO]- 717.03850 258.4
[M+CH3COO]- 731.05415 261.6
[M+Na-2H]- 693.01497 275.2
[M]+ 672.03975 291.1
[M]- 672.04085 291.1
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.