CID 178344880

6-((tert-butoxycarbonyl)amino)-2,3-dihydrobenzofuran-3-carboxylic acid

Structural Information

Molecular Formula
C14H17NO5
SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=C1)C(CO2)C(=O)O
InChI
InChI=1S/C14H17NO5/c1-14(2,3)20-13(18)15-8-4-5-9-10(12(16)17)7-19-11(9)6-8/h4-6,10H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
AZIZJIOXMOKNGM-UHFFFAOYSA-N
Compound name
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1107 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.117976 162.2
[M+Na]+ 302.099918 168.5
[M-H]- 278.103424 166.2
[M+NH4]+ 297.144523 178.9
[M+K]+ 318.073858 168.3
[M+H-H2O]+ 262.107960 157.2
[M+HCOO]- 324.108901 180.7
[M+CH3COO]- 338.124551 198.0
[M+Na-2H]- 300.085366 166.1
[M]+ 279.11015142 164.7
[M]- 279.11124858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.