CID 135409216

Nsc667515

Structural Information

Molecular Formula
C12H9N3O3S
SMILES
C1C(=C(C(=O)S1)/C=N/NC2=NC3=CC=CC=C3O2)O
InChI
InChI=1S/C12H9N3O3S/c16-9-6-19-11(17)7(9)5-13-15-12-14-8-3-1-2-4-10(8)18-12/h1-5,16H,6H2,(H,14,15)/b13-5+
InChIKey
AKMYQOJKZKUDCJ-WLRTZDKTSA-N
Compound name
4-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-3-hydroxy-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.03647 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04375 156.6
[M+Na]+ 298.02569 167.4
[M-H]- 274.02919 165.3
[M+NH4]+ 293.07029 175.2
[M+K]+ 313.99963 164.4
[M+H-H2O]+ 258.03373 150.6
[M+HCOO]- 320.03467 179.1
[M+CH3COO]- 334.05032 170.4
[M+Na-2H]- 296.01114 160.8
[M]+ 275.03592 161.8
[M]- 275.03702 161.8
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.