CID 373698

Nsc650590

Structural Information

Molecular Formula
C11H5Cl2N3S2
SMILES
C1=CC=C(C=C1)N2C3=C(C(=NC(=N3)Cl)Cl)SC2=S
InChI
InChI=1S/C11H5Cl2N3S2/c12-8-7-9(15-10(13)14-8)16(11(17)18-7)6-4-2-1-3-5-6/h1-5H
InChIKey
GYEBXKRPTRUWGB-UHFFFAOYSA-N
Compound name
5,7-dichloro-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.9302 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.93748 159.4
[M+Na]+ 335.91942 175.4
[M-H]- 311.92292 164.5
[M+NH4]+ 330.96402 176.2
[M+K]+ 351.89336 167.0
[M+H-H2O]+ 295.92746 154.1
[M+HCOO]- 357.92840 163.2
[M+CH3COO]- 371.94405 172.1
[M+Na-2H]- 333.90487 160.8
[M]+ 312.92965 166.8
[M]- 312.93075 166.8
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.