CID 117874

26845-91-0

Structural Information

Molecular Formula
C21H20N4O6S
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)OC)OC)N=NC3=CC=C(C=C3)O
InChI
InChI=1S/C21H20N4O6S/c1-13-10-18(24-22-14-4-6-15(26)7-5-14)21(31-3)12-17(13)23-25-19-11-16(32(27,28)29)8-9-20(19)30-2/h4-12,26H,1-3H3,(H,27,28,29)
InChIKey
LCDSYFGCTHCFDJ-UHFFFAOYSA-N
Compound name
3-[[4-[(4-hydroxyphenyl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-4-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.11035 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.11763 205.6
[M+Na]+ 479.09957 212.9
[M-H]- 455.10307 218.5
[M+NH4]+ 474.14417 214.5
[M+K]+ 495.07351 210.1
[M+H-H2O]+ 439.10761 194.2
[M+HCOO]- 501.10855 230.4
[M+CH3COO]- 515.12420 244.2
[M+Na-2H]- 477.08502 210.9
[M]+ 456.10980 214.2
[M]- 456.11090 214.2
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.