CID 712678

7-chloro-5-methyl-3-phenyl[1,3]thiazolo[4,5-d]pyrimidine-2(3h)-thione

Structural Information

Molecular Formula
C12H8ClN3S2
SMILES
CC1=NC2=C(C(=N1)Cl)SC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C12H8ClN3S2/c1-7-14-10(13)9-11(15-7)16(12(17)18-9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
IETDFKOHVIAZBS-UHFFFAOYSA-N
Compound name
7-chloro-5-methyl-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

292.9848 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.99208 158.1
[M+Na]+ 315.97402 173.9
[M-H]- 291.97752 163.7
[M+NH4]+ 311.01862 175.4
[M+K]+ 331.94796 165.6
[M+H-H2O]+ 275.98206 152.2
[M+HCOO]- 337.98300 166.7
[M+CH3COO]- 351.99865 171.3
[M+Na-2H]- 313.95947 159.7
[M]+ 292.98425 165.2
[M]- 292.98535 165.2
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

patents stripe