CID 3054028

Imidazole, 1-(3,4,5-trimethoxythiobenzoyl)-

Structural Information

Molecular Formula
C13H14N2O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=S)N2C=CN=C2
InChI
InChI=1S/C13H14N2O3S/c1-16-10-6-9(7-11(17-2)12(10)18-3)13(19)15-5-4-14-8-15/h4-8H,1-3H3
InChIKey
KBSZYTVMBUCYHD-UHFFFAOYSA-N
Compound name
imidazol-1-yl-(3,4,5-trimethoxyphenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0725 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07978 163.0
[M+Na]+ 301.06172 175.5
[M+NH4]+ 296.10632 170.0
[M+K]+ 317.03566 169.6
[M-H]- 277.06522 165.0
[M+Na-2H]- 299.04717 168.7
[M]+ 278.07195 165.7
[M]- 278.07305 165.7
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.