CID 89771

Phenol, 2-(2-(4-chloro-2-nitrophenyl)diazenyl)-6-(1,1-dimethylethyl)-4-methyl-

Structural Information

Molecular Formula
C17H18ClN3O3
SMILES
CC1=CC(=C(C(=C1)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])O)C(C)(C)C
InChI
InChI=1S/C17H18ClN3O3/c1-10-7-12(17(2,3)4)16(22)14(8-10)20-19-13-6-5-11(18)9-15(13)21(23)24/h5-9,22H,1-4H3
InChIKey
VCXHQNDCECCAOQ-UHFFFAOYSA-N
Compound name
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
Patents

347.10367 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11095 181.6
[M+Na]+ 370.09289 189.5
[M-H]- 346.09639 190.2
[M+NH4]+ 365.13749 195.6
[M+K]+ 386.06683 181.3
[M+H-H2O]+ 330.10093 179.0
[M+HCOO]- 392.10187 203.5
[M+CH3COO]- 406.11752 214.3
[M+Na-2H]- 368.07834 187.4
[M]+ 347.10312 185.2
[M]- 347.10422 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe