CID 145912984

2378502-11-3

Structural Information

Molecular Formula
C12H22N2O5S
SMILES
CC(C)(C)OC(=O)NC1(CCS(=N)(=O)CC1)C(=O)OC
InChI
InChI=1S/C12H22N2O5S/c1-11(2,3)19-10(16)14-12(9(15)18-4)5-7-20(13,17)8-6-12/h13H,5-8H2,1-4H3,(H,14,16)
InChIKey
CLDCRNPAMQIPJS-UHFFFAOYSA-N
Compound name
methyl 1-imino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxothiane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12494 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13222 164.6
[M+Na]+ 329.11416 168.8
[M-H]- 305.11766 166.9
[M+NH4]+ 324.15876 182.8
[M+K]+ 345.08810 168.3
[M+H-H2O]+ 289.12220 160.7
[M+HCOO]- 351.12314 178.4
[M+CH3COO]- 365.13879 202.2
[M+Na-2H]- 327.09961 168.7
[M]+ 306.12439 165.7
[M]- 306.12549 165.7
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.