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]+ 315.07978 178.3
[M+Na]+ 337.06172 188.9
[M-H]- 313.06522 182.5
[M+NH4]+ 332.10632 191.8
[M+K]+ 353.03566 183.8
[M+H-H2O]+ 297.06976 164.7
[M+HCOO]- 359.07070 190.5
[M+CH3COO]- 373.08635 213.6
[M+Na-2H]- 335.04717 174.5
[M]+ 314.07195 177.2
[M]- 314.07305 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

No literature data available for this compound.

Patent stripe

patents stripe