CID 75478569

5-({[(tert-butoxy)carbonyl]amino}methyl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C11H15NO5
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CO1)C(=O)O
InChI
InChI=1S/C11H15NO5/c1-11(2,3)17-10(15)12-5-8-4-7(6-16-8)9(13)14/h4,6H,5H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
YVYPMRKEKXLHID-UHFFFAOYSA-N
Compound name
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

241.09502 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.10230 153.1
[M+Na]+ 264.08424 159.4
[M-H]- 240.08774 156.3
[M+NH4]+ 259.12884 170.2
[M+K]+ 280.05818 160.1
[M+H-H2O]+ 224.09228 147.8
[M+HCOO]- 286.09322 174.2
[M+CH3COO]- 300.10887 189.7
[M+Na-2H]- 262.06969 156.9
[M]+ 241.09447 156.5
[M]- 241.09557 156.5
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