CID 3016927

1-bromo-2,5-dimethoxy-3-nitrobenzene

Structural Information

Molecular Formula
C8H8BrNO4
SMILES
COC1=CC(=C(C(=C1)Br)OC)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO4/c1-13-5-3-6(9)8(14-2)7(4-5)10(11)12/h3-4H,1-2H3
InChIKey
QSEWGOVLIQAGQY-UHFFFAOYSA-N
Compound name
1-bromo-2,5-dimethoxy-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

260.96368 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.970956 145.8
[M+Na]+ 283.952898 157.7
[M-H]- 259.956404 152.7
[M+NH4]+ 278.997503 165.8
[M+K]+ 299.926838 144.3
[M+H-H2O]+ 243.960940 149.5
[M+HCOO]- 305.961881 169.4
[M+CH3COO]- 319.977531 187.4
[M+Na-2H]- 281.938346 154.0
[M]+ 260.96313142 167.0
[M]- 260.96422858 167.0
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