CID 4231990

Einecs 229-073-9

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
2
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]+ 396.08602 183.9
[M+Na]+ 418.06796 189.4
[M-H]- 394.07146 189.8
[M+NH4]+ 413.11256 193.1
[M+K]+ 434.04190 182.1
[M+H-H2O]+ 378.07600 180.3
[M+HCOO]- 440.07694 201.6
[M+CH3COO]- 454.09259 214.0
[M+Na-2H]- 416.05341 191.7
[M]+ 395.07819 185.7
[M]- 395.07929 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.