CID 114381662

2580184-31-0

Structural Information

Molecular Formula
C10H11BrN2O4
SMILES
COC(=O)C(CC1=C(C=C(C=C1)Br)[N+](=O)[O-])N
InChI
InChI=1S/C10H11BrN2O4/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16/h2-3,5,8H,4,12H2,1H3
InChIKey
WKICKHUHRQIJPH-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(4-bromo-2-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.99023 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.99751 158.5
[M+Na]+ 324.97945 167.4
[M-H]- 300.98295 164.1
[M+NH4]+ 320.02405 175.7
[M+K]+ 340.95339 153.2
[M+H-H2O]+ 284.98749 160.9
[M+HCOO]- 346.98843 179.9
[M+CH3COO]- 361.00408 195.6
[M+Na-2H]- 322.96490 163.2
[M]+ 301.98968 176.1
[M]- 301.99078 176.1
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.