CID 571805

2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)
InChIKey
HOBFSNNENNQQIU-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2247
Patents

251.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 157.1
[M+Na]+ 274.10497 161.7
[M-H]- 250.10847 159.1
[M+NH4]+ 269.14957 173.0
[M+K]+ 290.07891 161.0
[M+H-H2O]+ 234.11301 151.0
[M+HCOO]- 296.11395 176.7
[M+CH3COO]- 310.12960 193.1
[M+Na-2H]- 272.09042 160.3
[M]+ 251.11520 157.6
[M]- 251.11630 157.6
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