CID 123546

4-bromo-2-nitrotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1060
Patents

214.95819 Da
Monoisotopic Mass

3.1
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

literature stripe

Patent stripe

patents stripe