CID 12623674

4-(bromomethyl)-1-methyl-2-nitrobenzene

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
CC1=C(C=C(C=C1)CBr)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3
InChIKey
FWTHBBJFYJTYHI-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1-methyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

228.97385 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.981126 141.2
[M+Na]+ 251.963068 152.8
[M-H]- 227.966574 147.9
[M+NH4]+ 247.007673 162.5
[M+K]+ 267.937008 138.4
[M+H-H2O]+ 211.971110 145.5
[M+HCOO]- 273.972051 164.5
[M+CH3COO]- 287.987701 182.6
[M+Na-2H]- 249.948516 149.8
[M]+ 228.97330142 159.7
[M]- 228.97439858 159.7
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