CID 46738178

3-bromo-2-((tert-butoxycarbonyl)amino)propionic acid methyl ester

Structural Information

Molecular Formula
C9H16BrNO4
SMILES
CC(C)(C)OC(=O)NC(CBr)C(=O)OC
InChI
InChI=1S/C9H16BrNO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)
InChIKey
ODLDPRMMKCMNMD-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

281.02628 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.033556 156.1
[M+Na]+ 304.015498 164.8
[M-H]- 280.019004 158.8
[M+NH4]+ 299.060103 175.3
[M+K]+ 319.989438 156.0
[M+H-H2O]+ 264.023540 155.5
[M+HCOO]- 326.024481 174.2
[M+CH3COO]- 340.040131 197.0
[M+Na-2H]- 302.000946 159.9
[M]+ 281.02573142 177.2
[M]- 281.02682858 177.2
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