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

54
Patents

228.97385 Da
Monoisotopic Mass

3.0
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

No literature data available for this compound.

Patent stripe

patents stripe