CID 67984516

320581-87-1

Structural Information

Molecular Formula
C15H19NO6
SMILES
CC(C)(C)OC(=O)NC(CC1=CC2=C(C=C1)OCO2)C(=O)O
InChI
InChI=1S/C15H19NO6/c1-15(2,3)22-14(19)16-10(13(17)18)6-9-4-5-11-12(7-9)21-8-20-11/h4-5,7,10H,6,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
JVYKMFOPYMQCOY-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

309.12125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12853 170.7
[M+Na]+ 332.11047 175.2
[M-H]- 308.11397 174.8
[M+NH4]+ 327.15507 184.4
[M+K]+ 348.08441 176.8
[M+H-H2O]+ 292.11851 165.3
[M+HCOO]- 354.11945 187.1
[M+CH3COO]- 368.13510 203.3
[M+Na-2H]- 330.09592 174.5
[M]+ 309.12070 174.6
[M]- 309.12180 174.6
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