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

68
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 140.3
[M+Na]+ 251.96307 152.7
[M-H]- 227.96657 147.4
[M+NH4]+ 247.00767 161.8
[M+K]+ 267.93701 138.4
[M+H-H2O]+ 211.97111 144.7
[M+HCOO]- 273.97205 163.6
[M+CH3COO]- 287.98770 183.6
[M+Na-2H]- 249.94852 148.4
[M]+ 228.97330 159.1
[M]- 228.97440 159.1
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