CID 142929

52414-97-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

254
Patents

214.95819 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.965466 136.3
[M+Na]+ 237.947408 148.3
[M-H]- 213.950914 143.2
[M+NH4]+ 232.992013 158.1
[M+K]+ 253.921348 134.2
[M+H-H2O]+ 197.955450 140.8
[M+HCOO]- 259.956391 160.0
[M+CH3COO]- 273.972041 179.7
[M+Na-2H]- 235.932856 145.5
[M]+ 214.95764142 154.4
[M]- 214.95873858 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