CID 81577

4-bromo-2-methyl-1-nitrobenzene

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
CC1=C(C=CC(=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
InChIKey
PAHAIHXVVJMZKU-UHFFFAOYSA-N
Compound name
4-bromo-2-methyl-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

184
Patents

214.95819 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.96547 136.3
[M+Na]+ 237.94741 148.3
[M-H]- 213.95091 143.2
[M+NH4]+ 232.99201 158.1
[M+K]+ 253.92135 134.2
[M+H-H2O]+ 197.95545 140.8
[M+HCOO]- 259.95639 160.0
[M+CH3COO]- 273.97204 179.7
[M+Na-2H]- 235.93286 145.5
[M]+ 214.95764 154.4
[M]- 214.95874 154.4
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

No patent data available for this compound.