CID 615238

1-methoxy-2-nitro-4-phenylbenzene

Structural Information

Molecular Formula
C13H11NO3
SMILES
COC1=C(C=C(C=C1)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO3/c1-17-13-8-7-11(9-12(13)14(15)16)10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
HVYOIIIEAVPMCR-UHFFFAOYSA-N
Compound name
1-methoxy-2-nitro-4-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

229.0739 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 148.6
[M+Na]+ 252.06312 155.9
[M-H]- 228.06662 155.7
[M+NH4]+ 247.10772 165.6
[M+K]+ 268.03706 149.2
[M+H-H2O]+ 212.07116 145.8
[M+HCOO]- 274.07210 174.6
[M+CH3COO]- 288.08775 184.9
[M+Na-2H]- 250.04857 156.6
[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