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]+ 260.048806 154.2
[M+Na]+ 282.030748 168.8
[M-H]- 258.034254 159.5
[M+NH4]+ 277.075353 169.4
[M+K]+ 298.004688 163.2
[M+H-H2O]+ 242.038790 147.2
[M+HCOO]- 304.039731 171.0
[M+CH3COO]- 318.055381 167.7
[M+Na-2H]- 280.016196 158.5
[M]+ 259.04098142 159.4
[M]- 259.04207858 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.