CID 9587991

Brn 2174890

Structural Information

Molecular Formula
C13H24N4O5S2
SMILES
CCN(C(=O)OC(C)C)SN(C)C(=O)O/N=C(/C(=O)N(C)C)\SC
InChI
InChI=1S/C13H24N4O5S2/c1-8-17(13(20)21-9(2)3)24-16(6)12(19)22-14-10(23-7)11(18)15(4)5/h9H,8H2,1-7H3/b14-10-
InChIKey
JWHRRIQUPSJIBD-UVTDQMKNSA-N
Compound name
methyl (1Z)-2-(dimethylamino)-N-[[ethyl(propan-2-yloxycarbonyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1188 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12608 191.0
[M+Na]+ 403.10802 191.1
[M-H]- 379.11152 194.7
[M+NH4]+ 398.15262 203.7
[M+K]+ 419.08196 193.5
[M+H-H2O]+ 363.11606 181.5
[M+HCOO]- 425.11700 203.6
[M+CH3COO]- 439.13265 233.8
[M+Na-2H]- 401.09347 186.1
[M]+ 380.11825 199.9
[M]- 380.11935 199.9
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.