CID 22309170

2-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid

Structural Information

Molecular Formula
C13H16BrNO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKey
HFPMULXPVQWEJG-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

329.02628 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03356 167.1
[M+Na]+ 352.01550 175.2
[M-H]- 328.01900 171.6
[M+NH4]+ 347.06010 183.5
[M+K]+ 367.98944 164.9
[M+H-H2O]+ 312.02354 165.9
[M+HCOO]- 374.02448 183.9
[M+CH3COO]- 388.04013 203.4
[M+Na-2H]- 350.00095 170.3
[M]+ 329.02573 186.0
[M]- 329.02683 186.0
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

patents stripe