CID 3709817

668477-13-2

Structural Information

Molecular Formula
C14H15NO2S
SMILES
CC(C)C1=CC=C(C=C1)C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C14H15NO2S/c1-9(2)10-3-5-11(6-4-10)14-15-12(8-18-14)7-13(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKey
LEJRZYYIWWJVAT-UHFFFAOYSA-N
Compound name
2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

261.08234 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 159.4
[M+Na]+ 284.07156 171.1
[M+NH4]+ 279.11616 167.3
[M+K]+ 300.04550 165.2
[M-H]- 260.07506 161.9
[M+Na-2H]- 282.05701 165.2
[M]+ 261.08179 162.2
[M]- 261.08289 162.2
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