CID 115422801

1552064-00-2

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC1=C(N=C(S1)CCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H13NO2S/c1-9-12(13(15)16)14-11(17-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKey
RILIEMACTLYGRV-UHFFFAOYSA-N
Compound name
5-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.0667 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 154.6
[M+Na]+ 270.05592 163.4
[M-H]- 246.05942 159.4
[M+NH4]+ 265.10052 172.5
[M+K]+ 286.02986 159.1
[M+H-H2O]+ 230.06396 147.9
[M+HCOO]- 292.06490 171.9
[M+CH3COO]- 306.08055 189.0
[M+Na-2H]- 268.04137 154.6
[M]+ 247.06615 157.5
[M]- 247.06725 157.5
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.