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
2
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]+ 315.079776 178.3
[M+Na]+ 337.061718 188.9
[M-H]- 313.065224 182.5
[M+NH4]+ 332.106323 191.8
[M+K]+ 353.035658 183.8
[M+H-H2O]+ 297.069760 164.7
[M+HCOO]- 359.070701 190.5
[M+CH3COO]- 373.086351 213.6
[M+Na-2H]- 335.047166 174.5
[M]+ 314.07195142 177.2
[M]- 314.07304858 177.2
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