CID 2824993

2-(4-((tert-butoxycarbonyl)amino)phenyl)acetic acid

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
ZXYKUPPWJMOKGE-UHFFFAOYSA-N
Compound name
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

342
Patents

251.11575 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 156.8
[M+Na]+ 274.104968 162.6
[M-H]- 250.108474 159.1
[M+NH4]+ 269.149573 173.1
[M+K]+ 290.078908 161.3
[M+H-H2O]+ 234.113010 150.8
[M+HCOO]- 296.113951 177.3
[M+CH3COO]- 310.129601 193.5
[M+Na-2H]- 272.090416 160.5
[M]+ 251.11520142 158.3
[M]- 251.11629858 158.3
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