CID 12299076

1-bromo-3-methoxy-5-nitrobenzene

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
COC1=CC(=CC(=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C7H6BrNO3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3
InChIKey
MEQKSFQEPDRNEQ-UHFFFAOYSA-N
Compound name
1-bromo-3-methoxy-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

361
Patents

230.95311 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.96039 139.1
[M+Na]+ 253.94233 150.9
[M-H]- 229.94583 146.0
[M+NH4]+ 248.98693 160.2
[M+K]+ 269.91627 137.2
[M+H-H2O]+ 213.95037 143.3
[M+HCOO]- 275.95131 162.9
[M+CH3COO]- 289.96696 181.6
[M+Na-2H]- 251.92778 148.4
[M]+ 230.95256 158.5
[M]- 230.95366 158.5
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