CID 3049370

Brn 1014370

Structural Information

Molecular Formula
C13H11N3OS2
SMILES
CCN1C2=C(C(=O)N(C=N2)C3=CC=CC=C3)SC1=S
InChI
InChI=1S/C13H11N3OS2/c1-2-15-11-10(19-13(15)18)12(17)16(8-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey
MODVTQCAZNWGTM-UHFFFAOYSA-N
Compound name
3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.03436 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04164 160.3
[M+Na]+ 312.02358 175.3
[M-H]- 288.02708 165.8
[M+NH4]+ 307.06818 176.8
[M+K]+ 327.99752 167.7
[M+H-H2O]+ 272.03162 153.8
[M+HCOO]- 334.03256 173.6
[M+CH3COO]- 348.04821 173.3
[M+Na-2H]- 310.00903 162.1
[M]+ 289.03381 166.7
[M]- 289.03491 166.7
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.