CID 110166

Einecs 270-030-9

Structural Information

Molecular Formula
C19H16N4O5S
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)N=NC3=CC=C(C=C3)O
InChI
InChI=1S/C19H16N4O5S/c1-28-19-12-15(22-21-14-3-2-4-17(11-14)29(25,26)27)7-10-18(19)23-20-13-5-8-16(24)9-6-13/h2-12,24H,1H3,(H,25,26,27)
InChIKey
BTQOIHYBALGCDD-UHFFFAOYSA-N
Compound name
3-[[4-[(4-hydroxyphenyl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08414 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.091416 193.1
[M+Na]+ 435.073358 200.2
[M-H]- 411.076864 205.8
[M+NH4]+ 430.117963 203.4
[M+K]+ 451.047298 196.7
[M+H-H2O]+ 395.081400 182.1
[M+HCOO]- 457.082341 218.6
[M+CH3COO]- 471.097991 233.4
[M+Na-2H]- 433.058806 200.4
[M]+ 412.08359142 198.9
[M]- 412.08468858 198.9
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.