CID 135408962

Nsc650579

Structural Information

Molecular Formula
C11H7N3OS2
SMILES
C1=CC=C(C=C1)N2C3=C(C(=O)NC=N3)SC2=S
InChI
InChI=1S/C11H7N3OS2/c15-10-8-9(12-6-13-10)14(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H,12,13,15)
InChIKey
HRMVDGHIMMJLMB-UHFFFAOYSA-N
Compound name
3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

261.00305 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.01033 151.3
[M+Na]+ 283.99227 166.0
[M-H]- 259.99577 155.5
[M+NH4]+ 279.03687 168.0
[M+K]+ 299.96621 158.0
[M+H-H2O]+ 244.00031 145.4
[M+HCOO]- 306.00125 163.9
[M+CH3COO]- 320.01690 164.3
[M+Na-2H]- 281.97772 154.4
[M]+ 261.00250 154.9
[M]- 261.00360 154.9
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.