CID 61563289

1363992-79-3

Structural Information

Molecular Formula
C7H13NO4S
SMILES
COC(=O)C1(CCS(=O)(=O)CC1)N
InChI
InChI=1S/C7H13NO4S/c1-12-6(9)7(8)2-4-13(10,11)5-3-7/h2-5,8H2,1H3
InChIKey
PRVCXEQAGFJWKX-UHFFFAOYSA-N
Compound name
methyl 4-amino-1,1-dioxothiane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

207.05653 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06381 139.0
[M+Na]+ 230.04575 146.0
[M-H]- 206.04925 141.9
[M+NH4]+ 225.09035 161.4
[M+K]+ 246.01969 145.2
[M+H-H2O]+ 190.05379 135.3
[M+HCOO]- 252.05473 155.1
[M+CH3COO]- 266.07038 180.9
[M+Na-2H]- 228.03120 143.1
[M]+ 207.05598 138.6
[M]- 207.05708 138.6
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

patents stripe