CID 2756781

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

Structural Information

Molecular Formula
C13H16ClNO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C13H16ClNO4/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
ZZONJNNLTAGSHB-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

285.07678 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08406 161.6
[M+Na]+ 308.06600 168.0
[M-H]- 284.06950 164.0
[M+NH4]+ 303.11060 177.4
[M+K]+ 324.03994 165.3
[M+H-H2O]+ 268.07404 156.8
[M+HCOO]- 330.07498 176.8
[M+CH3COO]- 344.09063 198.1
[M+Na-2H]- 306.05145 163.9
[M]+ 285.07623 164.7
[M]- 285.07733 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe