CID 44188931

Clp257

Structural Information

Molecular Formula
C14H14FN3O2S
SMILES
C1CCN(NC1)C2=NC(=O)/C(=C/C3=C(C=C(C=C3)F)O)/S2
InChI
InChI=1S/C14H14FN3O2S/c15-10-4-3-9(11(19)8-10)7-12-13(20)17-14(21-12)18-6-2-1-5-16-18/h3-4,7-8,16,19H,1-2,5-6H2/b12-7-
InChIKey
SKCADXVKQRCWTR-GHXNOFRVSA-N
Compound name
(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

32
Patents

307.07907 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08635 170.9
[M+Na]+ 330.06829 181.3
[M+NH4]+ 325.11289 176.7
[M+K]+ 346.04223 175.3
[M-H]- 306.07179 171.9
[M+Na-2H]- 328.05374 175.0
[M]+ 307.07852 172.7
[M]- 307.07962 172.7
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