CID 18622077

1-(bromomethyl)-2-methoxy-3-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
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

No literature data available for this compound.

Patent stripe

patents stripe