CID 11579648

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

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
COC1=C(C=C(C=C1)CBr)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,5H2,1H3
InChIKey
WRNURTUGHOTMMX-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1-methoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

244.96877 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.976046 144.0
[M+Na]+ 267.957988 155.4
[M-H]- 243.961494 150.7
[M+NH4]+ 263.002593 164.5
[M+K]+ 283.931928 141.5
[M+H-H2O]+ 227.966030 147.9
[M+HCOO]- 289.966971 167.5
[M+CH3COO]- 303.982621 184.4
[M+Na-2H]- 265.943436 152.7
[M]+ 244.96822142 163.7
[M]- 244.96931858 163.7
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