CID 16487116

Sm14

Structural Information

Molecular Formula
C14H14N2O3S
SMILES
C1CCN(C1)C2=NC(=O)/C(=C\C3=C(C=C(C=C3)O)O)/S2
InChI
InChI=1S/C14H14N2O3S/c17-10-4-3-9(11(18)8-10)7-12-13(19)15-14(20-12)16-5-1-2-6-16/h3-4,7-8,17-18H,1-2,5-6H2/b12-7+
InChIKey
GZYBOZPAFOMTQK-KPKJPENVSA-N
Compound name
(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

290.0725 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07978 166.6
[M+Na]+ 313.06172 175.2
[M-H]- 289.06522 172.2
[M+NH4]+ 308.10632 182.6
[M+K]+ 329.03566 169.9
[M+H-H2O]+ 273.06976 160.1
[M+HCOO]- 335.07070 180.4
[M+CH3COO]- 349.08635 177.5
[M+Na-2H]- 311.04717 162.4
[M]+ 290.07195 165.0
[M]- 290.07305 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe