CID 154699912

Ns00117634

Structural Information

Molecular Formula
C15H16O2S
SMILES
CC1=C(SC=C1)C2=CC=C(C=C2)C(C)(C)C(=O)O
InChI
InChI=1S/C15H16O2S/c1-10-8-9-18-13(10)11-4-6-12(7-5-11)15(2,3)14(16)17/h4-9H,1-3H3,(H,16,17)
InChIKey
QVRAPMOKLOZAAU-UHFFFAOYSA-N
Compound name
2-methyl-2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0871 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09438 160.8
[M+Na]+ 283.07632 172.5
[M+NH4]+ 278.12092 169.2
[M+K]+ 299.05026 166.4
[M-H]- 259.07982 163.6
[M+Na-2H]- 281.06177 167.0
[M]+ 260.08655 163.8
[M]- 260.08765 163.8
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

No patent data available for this compound.