CID 385807

Nsc677201

Structural Information

Molecular Formula
C13H15N3O3S3
SMILES
CCOC(=O)C(=C(SC)SC)C1=NN2C(=O)C=C(N=C2S1)C
InChI
InChI=1S/C13H15N3O3S3/c1-5-19-11(18)9(12(20-3)21-4)10-15-16-8(17)6-7(2)14-13(16)22-10/h6H,5H2,1-4H3
InChIKey
MMIVZTGDOSKVSY-UHFFFAOYSA-N
Compound name
ethyl 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-3,3-bis(methylsulfanyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.02756 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.03484 174.5
[M+Na]+ 380.01678 184.9
[M-H]- 356.02028 175.2
[M+NH4]+ 375.06138 187.5
[M+K]+ 395.99072 178.5
[M+H-H2O]+ 340.02482 169.0
[M+HCOO]- 402.02576 177.7
[M+CH3COO]- 416.04141 209.9
[M+Na-2H]- 378.00223 172.3
[M]+ 357.02701 182.3
[M]- 357.02811 182.3
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.