CID 66692000

Dehydrated 67m-1

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(=C)C)C#N)C(=O)O
InChI
InChI=1S/C16H14N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6H,1,8H2,2-3H3,(H,19,20)
InChIKey
XLXWPLIVAATKQH-UHFFFAOYSA-N
Compound name
2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

314.0725 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 166.0
[M+Na]+ 337.06172 176.7
[M+NH4]+ 332.10632 168.9
[M+K]+ 353.03566 168.6
[M-H]- 313.06522 160.1
[M+Na-2H]- 335.04717 168.0
[M]+ 314.07195 165.2
[M]- 314.07305 165.2
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.