CID 383356

Nsc671470

Structural Information

Molecular Formula
C17H17N3O3S3
SMILES
CCOC(=O)CN1C(=O)C2=C(N(C1=S)C3=CC=C(C=C3)C)SC(=N2)SC
InChI
InChI=1S/C17H17N3O3S3/c1-4-23-12(21)9-19-14(22)13-15(26-16(18-13)25-3)20(17(19)24)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKey
CPOIRFPMCHQXGO-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(4-methylphenyl)-2-methylsulfanyl-7-oxo-5-sulfanylidene-[1,3]thiazolo[5,4-d]pyrimidin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0432 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.05048 188.3
[M+Na]+ 430.03242 201.4
[M-H]- 406.03592 192.6
[M+NH4]+ 425.07702 199.8
[M+K]+ 446.00636 192.5
[M+H-H2O]+ 390.04046 182.2
[M+HCOO]- 452.04140 193.9
[M+CH3COO]- 466.05705 198.1
[M+Na-2H]- 428.01787 186.4
[M]+ 407.04265 197.2
[M]- 407.04375 197.2
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.