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]+ 281.03238 157.4
[M+Na]+ 303.01432 165.8
[M-H]- 279.01782 163.0
[M+NH4]+ 298.05892 172.3
[M+K]+ 318.98826 157.1
[M+H-H2O]+ 263.02236 155.8
[M+HCOO]- 325.02330 178.1
[M+CH3COO]- 339.03895 191.5
[M+Na-2H]- 300.99977 163.2
[M]+ 280.02455 157.8
[M]- 280.02565 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.