CID 43623

61361-58-8

Structural Information

Molecular Formula
C10H13BrN2O3
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])CNCCBr
InChI
InChI=1S/C10H13BrN2O3/c1-16-10-3-2-9(13(14)15)6-8(10)7-12-5-4-11/h2-3,6,12H,4-5,7H2,1H3
InChIKey
OSWYWBCJIVTSBT-UHFFFAOYSA-N
Compound name
2-bromo-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.01096 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.018236 156.3
[M+Na]+ 311.000178 165.6
[M-H]- 287.003684 162.3
[M+NH4]+ 306.044783 174.6
[M+K]+ 326.974118 150.8
[M+H-H2O]+ 271.008220 158.7
[M+HCOO]- 333.009161 179.8
[M+CH3COO]- 347.024811 194.5
[M+Na-2H]- 308.985626 164.1
[M]+ 288.01041142 175.6
[M]- 288.01150858 175.6
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

No patent data available for this compound.