CID 1893667

(e/z)-tg003

Structural Information

Molecular Formula
C13H15NO2S
SMILES
CCN\1C2=C(C=CC(=C2)OC)S/C1=C/C(=O)C
InChI
InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7+
InChIKey
BGVLELSCIHASRV-NTUHNPAUSA-N
Compound name
(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

79
Patents

249.08235 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08963 155.8
[M+Na]+ 272.07157 165.2
[M-H]- 248.07507 159.5
[M+NH4]+ 267.11617 175.8
[M+K]+ 288.04551 161.5
[M+H-H2O]+ 232.07961 150.1
[M+HCOO]- 294.08055 171.6
[M+CH3COO]- 308.09620 193.4
[M+Na-2H]- 270.05702 155.5
[M]+ 249.08180 160.2
[M]- 249.08290 160.2
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