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

literature stripe

Patent stripe

patents stripe