CID 56083

90619-17-3

Structural Information

Molecular Formula
C16H19NO4S2
SMILES
CC(C)CCOC(=S)SCC(=O)N1C(=O)COC2=CC=CC=C21
InChI
InChI=1S/C16H19NO4S2/c1-11(2)7-8-20-16(22)23-10-15(19)17-12-5-3-4-6-13(12)21-9-14(17)18/h3-6,11H,7-10H2,1-2H3
InChIKey
JXEYFWZIYNTERZ-UHFFFAOYSA-N
Compound name
O-(3-methylbutyl) [2-oxo-2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]sulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.07556 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08284 177.6
[M+Na]+ 376.06478 182.7
[M-H]- 352.06828 179.9
[M+NH4]+ 371.10938 189.5
[M+K]+ 392.03872 179.5
[M+H-H2O]+ 336.07282 170.8
[M+HCOO]- 398.07376 182.6
[M+CH3COO]- 412.08941 209.9
[M+Na-2H]- 374.05023 176.3
[M]+ 353.07501 182.4
[M]- 353.07611 182.4
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.