CID 170968

1-bromo-4,5-dimethoxy-2-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

91
Patents

260.96368 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.97096 145.8
[M+Na]+ 283.95290 157.7
[M-H]- 259.95640 152.7
[M+NH4]+ 278.99750 165.8
[M+K]+ 299.92684 144.3
[M+H-H2O]+ 243.96094 149.5
[M+HCOO]- 305.96188 169.4
[M+CH3COO]- 319.97753 187.4
[M+Na-2H]- 281.93835 154.0
[M]+ 260.96313 167.0
[M]- 260.96423 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