CID 369017

Nsc640546

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
CC1=C(SC(=N1)N)C(=O)C=CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C14H12N2O3S/c1-8-13(20-14(15)16-8)10(17)4-2-9-3-5-11-12(6-9)19-7-18-11/h2-6H,7H2,1H3,(H2,15,16)
InChIKey
OKEZPFXHWCRHRE-UHFFFAOYSA-N
Compound name
1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 165.4
[M+Na]+ 311.04607 175.2
[M-H]- 287.04957 173.7
[M+NH4]+ 306.09067 182.2
[M+K]+ 327.02001 173.1
[M+H-H2O]+ 271.05411 160.2
[M+HCOO]- 333.05505 182.4
[M+CH3COO]- 347.07070 178.1
[M+Na-2H]- 309.03152 165.3
[M]+ 288.05630 169.6
[M]- 288.05740 169.6
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.