CID 21905636

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

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)OC(=O)N(CC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14(9-11(15)16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)
InChIKey
KIAPYAZGXJCKQL-UHFFFAOYSA-N
Compound name
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1114
Patents

251.11575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 156.6
[M+Na]+ 274.10497 161.6
[M-H]- 250.10847 160.0
[M+NH4]+ 269.14957 173.2
[M+K]+ 290.07891 161.8
[M+H-H2O]+ 234.11301 150.3
[M+HCOO]- 296.11395 177.7
[M+CH3COO]- 310.12960 195.6
[M+Na-2H]- 272.09042 160.3
[M]+ 251.11520 159.0
[M]- 251.11630 159.0
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