CID 67299553

Dtxsid30736800

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)OC(=O)C(C1=CC=CC=C1C(=O)O)N
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10(14)8-6-4-5-7-9(8)11(15)16/h4-7,10H,14H2,1-3H3,(H,15,16)
InChIKey
GWVKDNNYKKKOHC-UHFFFAOYSA-N
Compound name
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

251.11575 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 156.8
[M+Na]+ 274.10497 162.2
[M-H]- 250.10847 158.6
[M+NH4]+ 269.14957 172.6
[M+K]+ 290.07891 161.2
[M+H-H2O]+ 234.11301 150.9
[M+HCOO]- 296.11395 175.7
[M+CH3COO]- 310.12960 194.5
[M+Na-2H]- 272.09042 158.2
[M]+ 251.11520 156.7
[M]- 251.11630 156.7
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

patents stripe