CID 385806

Nsc677200

Structural Information

Molecular Formula
C12H13N3O3S3
SMILES
CCOC(=O)C(C1=NN2C(=O)C=C(N=C2S1)C)C(=S)SC
InChI
InChI=1S/C12H13N3O3S3/c1-4-18-10(17)8(11(19)20-3)9-14-15-7(16)5-6(2)13-12(15)21-9/h5,8H,4H2,1-3H3
InChIKey
MLAUELXPZHJRCT-UHFFFAOYSA-N
Compound name
ethyl 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-3-methylsulfanyl-3-sulfanylidenepropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0119 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.01918 170.6
[M+Na]+ 366.00112 181.5
[M-H]- 342.00462 171.4
[M+NH4]+ 361.04572 184.1
[M+K]+ 381.97506 175.2
[M+H-H2O]+ 326.00916 165.3
[M+HCOO]- 388.01010 174.1
[M+CH3COO]- 402.02575 207.1
[M+Na-2H]- 363.98657 168.7
[M]+ 343.01135 178.0
[M]- 343.01245 178.0
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.