CID 24728102

5-bromo-1-methoxy-2-methyl-3-nitrobenzene

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
CC1=C(C=C(C=C1OC)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO3/c1-5-7(10(11)12)3-6(9)4-8(5)13-2/h3-4H,1-2H3
InChIKey
XTZNLELDRXUAOX-UHFFFAOYSA-N
Compound name
5-bromo-1-methoxy-2-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

244.96877 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.976046 143.1
[M+Na]+ 267.957988 155.4
[M-H]- 243.961494 150.2
[M+NH4]+ 263.002593 164.0
[M+K]+ 283.931928 141.5
[M+H-H2O]+ 227.966030 147.2
[M+HCOO]- 289.966971 166.6
[M+CH3COO]- 303.982621 185.5
[M+Na-2H]- 265.943436 151.3
[M]+ 244.96822142 163.2
[M]- 244.96931858 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe