CID 3009069

1-(3,4-dihydro-1,2-benzodioxin-4-yl)-3-(5-methyl-4-oxo-hexyl)thiourea

Structural Information

Molecular Formula
C16H22N2O3S
SMILES
CC(C)C(=O)CCCNC(=S)NC1COOC2=CC=CC=C12
InChI
InChI=1S/C16H22N2O3S/c1-11(2)14(19)7-5-9-17-16(22)18-13-10-20-21-15-8-4-3-6-12(13)15/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H2,17,18,22)
InChIKey
SRXJAJAMFZBUNS-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-1,2-benzodioxin-4-yl)-3-(5-methyl-4-oxohexyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14238 177.4
[M+Na]+ 345.12432 180.1
[M-H]- 321.12782 181.6
[M+NH4]+ 340.16892 189.4
[M+K]+ 361.09826 179.0
[M+H-H2O]+ 305.13236 169.8
[M+HCOO]- 367.13330 189.6
[M+CH3COO]- 381.14895 211.6
[M+Na-2H]- 343.10977 179.1
[M]+ 322.13455 178.8
[M]- 322.13565 178.8
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.