CID 383355

Nsc671469

Structural Information

Molecular Formula
C16H15N3O3S3
SMILES
CCOC(=O)CN1C(=O)C2=C(N(C1=S)C3=CC=CC=C3)SC(=N2)SC
InChI
InChI=1S/C16H15N3O3S3/c1-3-22-11(20)9-18-13(21)12-14(25-15(17-12)24-2)19(16(18)23)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKey
ZIDIQXCACUULJL-UHFFFAOYSA-N
Compound name
ethyl 2-(2-methylsulfanyl-7-oxo-4-phenyl-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

393.02756 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.03484 184.5
[M+Na]+ 416.01678 197.5
[M-H]- 392.02028 188.7
[M+NH4]+ 411.06138 196.3
[M+K]+ 431.99072 188.8
[M+H-H2O]+ 376.02482 178.4
[M+HCOO]- 438.02576 190.5
[M+CH3COO]- 452.04141 194.4
[M+Na-2H]- 414.00223 183.6
[M]+ 393.02701 192.7
[M]- 393.02811 192.7
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.