CID 4445978

3-methyl-4-nitrobenzyl bromide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

194
Patents

228.97385 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98113 141.2
[M+Na]+ 251.96307 152.8
[M-H]- 227.96657 147.9
[M+NH4]+ 247.00767 162.5
[M+K]+ 267.93701 138.4
[M+H-H2O]+ 211.97111 145.5
[M+HCOO]- 273.97205 164.5
[M+CH3COO]- 287.98770 182.6
[M+Na-2H]- 249.94852 149.8
[M]+ 228.97330 159.7
[M]- 228.97440 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