CID 3071728

138474-87-0

Structural Information

Molecular Formula
C18H31N3O4S3
SMILES
CCCSCC(C)C1(OCC(O1)COC(=O)NC2=NN=C(S2)CCSCC)C
InChI
InChI=1S/C18H31N3O4S3/c1-5-8-27-12-13(3)18(4)24-11-14(25-18)10-23-17(22)19-16-21-20-15(28-16)7-9-26-6-2/h13-14H,5-12H2,1-4H3,(H,19,21,22)
InChIKey
YUGSUWQSCFOFOG-UHFFFAOYSA-N
Compound name
[2-methyl-2-(1-propylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]methyl N-[5-(2-ethylsulfanylethyl)-1,3,4-thiadiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.14767 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.15495 199.0
[M+Na]+ 472.13689 203.7
[M-H]- 448.14039 202.4
[M+NH4]+ 467.18149 209.2
[M+K]+ 488.11083 201.0
[M+H-H2O]+ 432.14493 194.2
[M+HCOO]- 494.14587 201.5
[M+CH3COO]- 508.16152 226.2
[M+Na-2H]- 470.12234 195.5
[M]+ 449.14712 206.8
[M]- 449.14822 206.8
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.