CID 9818975

887945-96-2

Structural Information

Molecular Formula
C16H16N2O4S
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)CO)C#N)C(=O)O
InChI
InChI=1S/C16H16N2O4S/c1-9(7-19)8-22-13-4-3-11(5-12(13)6-17)15-18-10(2)14(23-15)16(20)21/h3-5,9,19H,7-8H2,1-2H3,(H,20,21)
InChIKey
FPODSLPQWIIKKI-UHFFFAOYSA-N
Compound name
2-[3-cyano-4-(3-hydroxy-2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

332.08307 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09035 181.1
[M+Na]+ 355.07229 190.7
[M-H]- 331.07579 183.9
[M+NH4]+ 350.11689 193.3
[M+K]+ 371.04623 186.2
[M+H-H2O]+ 315.08033 167.6
[M+HCOO]- 377.08127 192.0
[M+CH3COO]- 391.09692 214.1
[M+Na-2H]- 353.05774 177.2
[M]+ 332.08252 180.3
[M]- 332.08362 180.3
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