CID 261497

4-benzyloxy-2-nitroaniline

Structural Information

Molecular Formula
C13H12N2O3
SMILES
C1=CC=C(C=C1)COC2=CC(=C(C=C2)N)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O3/c14-12-7-6-11(8-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2
InChIKey
JGVXQZRIRQLMHA-UHFFFAOYSA-N
Compound name
2-nitro-4-phenylmethoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

166
Patents

244.0848 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.092076 151.9
[M+Na]+ 267.074018 158.1
[M-H]- 243.077524 158.3
[M+NH4]+ 262.118623 167.6
[M+K]+ 283.047958 151.0
[M+H-H2O]+ 227.082060 148.6
[M+HCOO]- 289.083001 178.2
[M+CH3COO]- 303.098651 188.9
[M+Na-2H]- 265.059466 159.3
[M]+ 244.08425142 149.9
[M]- 244.08534858 149.9
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