CID 76943

1-methyl-4-(4-nitrophenoxy)benzene

Structural Information

Molecular Formula
C13H11NO3
SMILES
CC1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3
InChIKey
OCIIHACECRRKPN-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-nitrophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

229.0739 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.081176 148.6
[M+Na]+ 252.063118 155.9
[M-H]- 228.066624 155.7
[M+NH4]+ 247.107723 165.6
[M+K]+ 268.037058 149.2
[M+H-H2O]+ 212.071160 145.8
[M+HCOO]- 274.072101 174.6
[M+CH3COO]- 288.087751 184.9
[M+Na-2H]- 250.048566 156.6
[M]+ 229.07335142 148.4
[M]- 229.07444858 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