CID 4231990

Einecs 301-424-1

Structural Information

Molecular Formula
C16H17N3O7S
SMILES
CC(C)(C)C1=CC(=C(C=C1)O)N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C16H17N3O7S/c1-16(2,3)9-4-5-13(20)11(6-9)17-18-12-7-10(19(22)23)8-14(15(12)21)27(24,25)26/h4-8,20-21H,1-3H3,(H,24,25,26)
InChIKey
ZVHCKGRDNQNOFY-UHFFFAOYSA-N
Compound name
3-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

395.07874 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.086016 183.9
[M+Na]+ 418.067958 189.4
[M-H]- 394.071464 189.8
[M+NH4]+ 413.112563 193.1
[M+K]+ 434.041898 182.1
[M+H-H2O]+ 378.076000 180.3
[M+HCOO]- 440.076941 201.6
[M+CH3COO]- 454.092591 214.0
[M+Na-2H]- 416.053406 191.7
[M]+ 395.07819142 185.7
[M]- 395.07928858 185.7
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.