CID 3009065

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

Structural Information

Molecular Formula
C15H20N2O4S
SMILES
CC(C)OC(=O)CCNC(=S)NC1COOC2=CC=CC=C12
InChI
InChI=1S/C15H20N2O4S/c1-10(2)20-14(18)7-8-16-15(22)17-12-9-19-21-13-6-4-3-5-11(12)13/h3-6,10,12H,7-9H2,1-2H3,(H2,16,17,22)
InChIKey
OKNRTFKIBZDPAY-UHFFFAOYSA-N
Compound name
propan-2-yl 3-(3,4-dihydro-1,2-benzodioxin-4-ylcarbamothioylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12166 175.9
[M+Na]+ 347.10360 178.9
[M-H]- 323.10710 180.3
[M+NH4]+ 342.14820 187.8
[M+K]+ 363.07754 178.6
[M+H-H2O]+ 307.11164 168.3
[M+HCOO]- 369.11258 188.7
[M+CH3COO]- 383.12823 210.2
[M+Na-2H]- 345.08905 178.4
[M]+ 324.11383 178.3
[M]- 324.11493 178.3
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

No patent data available for this compound.