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]+ 307.132216 164.6
[M+Na]+ 329.114158 168.8
[M-H]- 305.117664 166.9
[M+NH4]+ 324.158763 182.8
[M+K]+ 345.088098 168.3
[M+H-H2O]+ 289.122200 160.7
[M+HCOO]- 351.123141 178.4
[M+CH3COO]- 365.138791 202.2
[M+Na-2H]- 327.099606 168.7
[M]+ 306.12439142 165.7
[M]- 306.12548858 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.