CID 4057027

870245-94-6

Structural Information

Molecular Formula
C12H17NO5
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CO1)C(=O)O
InChI
InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
YWLUWSMJXXBOLV-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

255.11067 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11795 158.5
[M+Na]+ 278.09989 163.2
[M-H]- 254.10339 161.3
[M+NH4]+ 273.14449 174.6
[M+K]+ 294.07383 164.2
[M+H-H2O]+ 238.10793 152.9
[M+HCOO]- 300.10887 178.3
[M+CH3COO]- 314.12452 192.3
[M+Na-2H]- 276.08534 161.2
[M]+ 255.11012 161.3
[M]- 255.11122 161.3
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