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

66
Patents

228.97385 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.981126 140.3
[M+Na]+ 251.963068 152.7
[M-H]- 227.966574 147.4
[M+NH4]+ 247.007673 161.8
[M+K]+ 267.937008 138.4
[M+H-H2O]+ 211.971110 144.7
[M+HCOO]- 273.972051 163.6
[M+CH3COO]- 287.987701 183.6
[M+Na-2H]- 249.948516 148.4
[M]+ 228.97330142 159.1
[M]- 228.97439858 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