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

12
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 159.1
[M+Na]+ 284.07156 167.1
[M-H]- 260.07506 163.9
[M+NH4]+ 279.11616 176.4
[M+K]+ 300.04550 163.1
[M+H-H2O]+ 244.07960 152.5
[M+HCOO]- 306.08054 175.1
[M+CH3COO]- 320.09619 192.9
[M+Na-2H]- 282.05701 157.6
[M]+ 261.08179 161.9
[M]- 261.08289 161.9
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