CID 3071727

Brn 5456165

Structural Information

Molecular Formula
C17H29N3O4S3
SMILES
CCCSCC(C)C1(OCC(O1)COC(=O)NC2=NN=C(S2)CCSC)C
InChI
InChI=1S/C17H29N3O4S3/c1-5-7-26-11-12(2)17(3)23-10-13(24-17)9-22-16(21)18-15-20-19-14(27-15)6-8-25-4/h12-13H,5-11H2,1-4H3,(H,18,20,21)
InChIKey
XAIPUHDEIZDQPQ-UHFFFAOYSA-N
Compound name
[2-methyl-2-(1-propylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]methyl N-[5-(2-methylsulfanylethyl)-1,3,4-thiadiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.13202 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13930 195.3
[M+Na]+ 458.12124 200.4
[M-H]- 434.12474 199.0
[M+NH4]+ 453.16584 206.1
[M+K]+ 474.09518 198.0
[M+H-H2O]+ 418.12928 190.7
[M+HCOO]- 480.13022 198.1
[M+CH3COO]- 494.14587 223.5
[M+Na-2H]- 456.10669 192.1
[M]+ 435.13147 202.8
[M]- 435.13257 202.8
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.