CID 3004233

Nsc638714

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
CC1=CC(=O)NC(=S)N1C2=NC3=CC=CC=C3O2
InChI
InChI=1S/C12H9N3O2S/c1-7-6-10(16)14-12(18)15(7)11-13-8-4-2-3-5-9(8)17-11/h2-6H,1H3,(H,14,16,18)
InChIKey
NIOIKTZZAWQGIW-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-yl)-6-methyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.04153 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04881 154.2
[M+Na]+ 282.03075 168.8
[M-H]- 258.03425 159.5
[M+NH4]+ 277.07535 169.4
[M+K]+ 298.00469 163.2
[M+H-H2O]+ 242.03879 147.2
[M+HCOO]- 304.03973 171.0
[M+CH3COO]- 318.05538 167.7
[M+Na-2H]- 280.01620 158.5
[M]+ 259.04098 159.4
[M]- 259.04208 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

No patent data available for this compound.