CID 9588587

81862-01-3

Structural Information

Molecular Formula
C13H23N3O7S2
SMILES
CC1(OCC(O1)COS(=O)N(C)C(=O)O/N=C(/C(=O)N(C)C)\SC)C
InChI
InChI=1S/C13H23N3O7S2/c1-13(2)20-7-9(22-13)8-21-25(19)16(5)12(18)23-14-10(24-6)11(17)15(3)4/h9H,7-8H2,1-6H3/b14-10-
InChIKey
YTNMLCSLVXVZIG-UVTDQMKNSA-N
Compound name
methyl (1Z)-2-(dimethylamino)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxysulfinyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.09775 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.10503 191.6
[M+Na]+ 420.08697 193.5
[M-H]- 396.09047 198.6
[M+NH4]+ 415.13157 204.6
[M+K]+ 436.06091 197.6
[M+H-H2O]+ 380.09501 185.5
[M+HCOO]- 442.09595 203.0
[M+CH3COO]- 456.11160 228.1
[M+Na-2H]- 418.07242 190.8
[M]+ 397.09720 201.4
[M]- 397.09830 201.4
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.