CID 12474326

1-bromo-2,4-dimethyl-5-nitrobenzene

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Br)C
InChI
InChI=1S/C8H8BrNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
InChIKey
HYYJANCKMGXHLQ-UHFFFAOYSA-N
Compound name
1-bromo-2,4-dimethyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

228.97385 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98113 141.5
[M+Na]+ 251.96307 146.4
[M+NH4]+ 247.00767 146.8
[M+K]+ 267.93701 148.3
[M-H]- 227.96657 143.7
[M+Na-2H]- 249.94852 145.0
[M]+ 228.97330 141.7
[M]- 228.97440 141.7
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