CID 139596451

Dtxsid901028698

Structural Information

Molecular Formula
C12H9ClN2O4
SMILES
C1=CC(=CC=C1O)OC2=C(C(=C(C=C2)[N+](=O)[O-])N)Cl
InChI
InChI=1S/C12H9ClN2O4/c13-11-10(6-5-9(12(11)14)15(17)18)19-8-3-1-7(16)2-4-8/h1-6,16H,14H2
InChIKey
OPDOLEDECQOQAR-UHFFFAOYSA-N
Compound name
4-(3-amino-2-chloro-4-nitrophenoxy)phenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

280.0251 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.032376 157.4
[M+Na]+ 303.014318 165.8
[M-H]- 279.017824 163.0
[M+NH4]+ 298.058923 172.3
[M+K]+ 318.988258 157.1
[M+H-H2O]+ 263.022360 155.8
[M+HCOO]- 325.023301 178.1
[M+CH3COO]- 339.038951 191.5
[M+Na-2H]- 300.999766 163.2
[M]+ 280.02455142 157.8
[M]- 280.02564858 157.8
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

No patent data available for this compound.