CID 64146066

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

Structural Information

Molecular Formula
C13H15Cl2NO4
SMILES
CC(C)(C)OC(=O)NC(C1=C(C=C(C=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C13H15Cl2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKey
GAMDFFYPZLOIOI-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0378 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04508 165.5
[M+Na]+ 342.02702 173.1
[M-H]- 318.03052 167.8
[M+NH4]+ 337.07162 180.7
[M+K]+ 358.00096 169.1
[M+H-H2O]+ 302.03506 161.9
[M+HCOO]- 364.03600 175.8
[M+CH3COO]- 378.05165 203.7
[M+Na-2H]- 340.01247 166.6
[M]+ 319.03725 170.3
[M]- 319.03835 170.3
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.