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

16
Patents

261.08234 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.089616 159.1
[M+Na]+ 284.071558 167.1
[M-H]- 260.075064 163.9
[M+NH4]+ 279.116163 176.4
[M+K]+ 300.045498 163.1
[M+H-H2O]+ 244.079600 152.5
[M+HCOO]- 306.080541 175.1
[M+CH3COO]- 320.096191 192.9
[M+Na-2H]- 282.057006 157.6
[M]+ 261.08179142 161.9
[M]- 261.08288858 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