CID 116062732

2-(5-bromopyridin-3-yl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid

Structural Information

Molecular Formula
C12H15BrN2O4
SMILES
CC(C)(C)OC(=O)NC(C1=CC(=CN=C1)Br)C(=O)O
InChI
InChI=1S/C12H15BrN2O4/c1-12(2,3)19-11(18)15-9(10(16)17)7-4-8(13)6-14-5-7/h4-6,9H,1-3H3,(H,15,18)(H,16,17)
InChIKey
WUHOGNDCTMHLCM-UHFFFAOYSA-N
Compound name
2-(5-bromopyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0215 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02878 164.9
[M+Na]+ 353.01072 173.4
[M-H]- 329.01422 168.3
[M+NH4]+ 348.05532 180.1
[M+K]+ 368.98466 163.2
[M+H-H2O]+ 313.01876 163.3
[M+HCOO]- 375.01970 180.9
[M+CH3COO]- 389.03535 203.1
[M+Na-2H]- 350.99617 169.0
[M]+ 330.02095 184.0
[M]- 330.02205 184.0
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.