CID 3009074

Methyl 3-(3,4-dihydro-1,2-benzodioxin-4-ylcarbamothioylamino)propanoate

Structural Information

Molecular Formula
C13H16N2O4S
SMILES
COC(=O)CCNC(=S)NC1COOC2=CC=CC=C12
InChI
InChI=1S/C13H16N2O4S/c1-17-12(16)6-7-14-13(20)15-10-8-18-19-11-5-3-2-4-9(10)11/h2-5,10H,6-8H2,1H3,(H2,14,15,20)
InChIKey
MEUAJGSMCVPZSP-UHFFFAOYSA-N
Compound name
methyl 3-(3,4-dihydro-1,2-benzodioxin-4-ylcarbamothioylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.08307 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09035 166.1
[M+Na]+ 319.07229 170.3
[M-H]- 295.07579 170.9
[M+NH4]+ 314.11689 179.3
[M+K]+ 335.04623 169.9
[M+H-H2O]+ 279.08033 158.7
[M+HCOO]- 341.08127 180.6
[M+CH3COO]- 355.09692 203.3
[M+Na-2H]- 317.05774 170.7
[M]+ 296.08252 168.4
[M]- 296.08362 168.4
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.