CID 43624

61361-59-9

Structural Information

Molecular Formula
C11H15BrN2O3
SMILES
CCOC1=C(C=C(C=C1)[N+](=O)[O-])CNCCBr
InChI
InChI=1S/C11H15BrN2O3/c1-2-17-11-4-3-10(14(15)16)7-9(11)8-13-6-5-12/h3-4,7,13H,2,5-6,8H2,1H3
InChIKey
YDSQNVQJZNBVNQ-UHFFFAOYSA-N
Compound name
2-bromo-N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0266 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.03388 161.0
[M+Na]+ 325.01582 170.0
[M-H]- 301.01932 166.8
[M+NH4]+ 320.06042 178.8
[M+K]+ 340.98976 154.9
[M+H-H2O]+ 285.02386 163.3
[M+HCOO]- 347.02480 184.2
[M+CH3COO]- 361.04045 197.3
[M+Na-2H]- 323.00127 168.4
[M]+ 302.02605 180.7
[M]- 302.02715 180.7
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

No patent data available for this compound.