CID 54964597

1274013-03-4

Structural Information

Molecular Formula
C12H9N3OS2
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=NC=CS3
InChI
InChI=1S/C12H9N3OS2/c16-11-8-3-1-2-4-9(8)14-12(17)15(11)7-10-13-5-6-18-10/h1-6H,7H2,(H,14,17)
InChIKey
KGOOTXSIHAFXQU-UHFFFAOYSA-N
Compound name
2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

275.0187 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02598 155.4
[M+Na]+ 298.00792 169.6
[M-H]- 274.01142 159.4
[M+NH4]+ 293.05252 171.5
[M+K]+ 313.98186 161.4
[M+H-H2O]+ 258.01596 149.3
[M+HCOO]- 320.01690 167.7
[M+CH3COO]- 334.03255 167.9
[M+Na-2H]- 295.99337 158.1
[M]+ 275.01815 159.4
[M]- 275.01925 159.4
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

patents stripe