CID 7015780

2,6-dibromo-4-nitrotoluene

Structural Information

Molecular Formula
C7H5Br2NO2
SMILES
CC1=C(C=C(C=C1Br)[N+](=O)[O-])Br
InChI
InChI=1S/C7H5Br2NO2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,1H3
InChIKey
HGDQAFSQPJJIFA-UHFFFAOYSA-N
Compound name
1,3-dibromo-2-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

292.8687 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.87598 144.0
[M+Na]+ 315.85792 155.5
[M-H]- 291.86142 151.3
[M+NH4]+ 310.90252 163.0
[M+K]+ 331.83186 137.1
[M+H-H2O]+ 275.86596 154.8
[M+HCOO]- 337.86690 161.7
[M+CH3COO]- 351.88255 199.0
[M+Na-2H]- 313.84337 151.6
[M]+ 292.86815 178.3
[M]- 292.86925 178.3
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