CID 69095

5-methyl-4-(4-nitrophenylazo)resorcinol

Structural Information

Molecular Formula
C13H11N3O4
SMILES
CC1=CC(=CC(=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])O)O
InChI
InChI=1S/C13H11N3O4/c1-8-6-11(17)7-12(18)13(8)15-14-9-2-4-10(5-3-9)16(19)20/h2-7,17-18H,1H3
InChIKey
XDOOUKIUNUWEFT-UHFFFAOYSA-N
Compound name
5-methyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

273.07495 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.082226 156.4
[M+Na]+ 296.064168 163.7
[M-H]- 272.067674 164.1
[M+NH4]+ 291.108773 171.3
[M+K]+ 312.038108 157.0
[M+H-H2O]+ 256.072210 152.8
[M+HCOO]- 318.073151 184.6
[M+CH3COO]- 332.088801 197.4
[M+Na-2H]- 294.049616 164.3
[M]+ 273.07440142 156.0
[M]- 273.07549858 156.0
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

patents stripe