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

9
Patents

309.12125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.128526 170.7
[M+Na]+ 332.110468 175.2
[M-H]- 308.113974 174.8
[M+NH4]+ 327.155073 184.4
[M+K]+ 348.084408 176.8
[M+H-H2O]+ 292.118510 165.3
[M+HCOO]- 354.119451 187.1
[M+CH3COO]- 368.135101 203.3
[M+Na-2H]- 330.095916 174.5
[M]+ 309.12070142 174.6
[M]- 309.12179858 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