CID 3004398

Nsc650589

Structural Information

Molecular Formula
C11H7N3S4
SMILES
C1=CC=C(C=C1)N2C3=C(C(=S)NC(=S)N3)SC2=S
InChI
InChI=1S/C11H7N3S4/c15-9-7-8(12-10(16)13-9)14(11(17)18-7)6-4-2-1-3-5-6/h1-5H,(H2,12,13,15,16)
InChIKey
LHPBLARKAFXYFQ-UHFFFAOYSA-N
Compound name
3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.95227 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.95955 158.9
[M+Na]+ 331.94149 174.3
[M-H]- 307.94499 159.9
[M+NH4]+ 326.98609 172.7
[M+K]+ 347.91543 160.7
[M+H-H2O]+ 291.94953 155.5
[M+HCOO]- 353.95047 158.8
[M+CH3COO]- 367.96612 168.9
[M+Na-2H]- 329.92694 159.9
[M]+ 308.95172 157.0
[M]- 308.95282 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.