CID 141099

24318-00-1

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey
GEIJLPZQQHHUPS-UHFFFAOYSA-N
Compound name
1-nitro-3-phenylmethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

229.0739 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 149.0
[M+Na]+ 252.06312 155.3
[M-H]- 228.06662 155.7
[M+NH4]+ 247.10772 165.7
[M+K]+ 268.03706 148.6
[M+H-H2O]+ 212.07116 145.9
[M+HCOO]- 274.07210 175.0
[M+CH3COO]- 288.08775 183.8
[M+Na-2H]- 250.04857 157.6
[M]+ 229.07335 148.4
[M]- 229.07445 148.4
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