CID 18622040

1-bromomethyl-2-methyl-3-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

228.97385 Da
Monoisotopic Mass

3.0
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

No literature data available for this compound.

Patent stripe

patents stripe