CID 391457

Nsc690661

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
C1COCCN1C(=S)CC2=CC3=C(C=C2)NC(=O)O3
InChI
InChI=1S/C13H14N2O3S/c16-13-14-10-2-1-9(7-11(10)18-13)8-12(19)15-3-5-17-6-4-15/h1-2,7H,3-6,8H2,(H,14,16)
InChIKey
GUOOKKTVAJJJNX-UHFFFAOYSA-N
Compound name
6-(2-morpholin-4-yl-2-sulfanylideneethyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0725 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 159.8
[M+Na]+ 301.06172 168.6
[M-H]- 277.06522 165.0
[M+NH4]+ 296.10632 173.3
[M+K]+ 317.03566 166.0
[M+H-H2O]+ 261.06976 153.0
[M+HCOO]- 323.07070 171.8
[M+CH3COO]- 337.08635 171.1
[M+Na-2H]- 299.04717 162.1
[M]+ 278.07195 161.1
[M]- 278.07305 161.1
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.