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 160.0
[M+Na]+ 283.07632 168.2
[M-H]- 259.07982 166.2
[M+NH4]+ 278.12092 178.8
[M+K]+ 299.05026 164.1
[M+H-H2O]+ 243.08436 154.5
[M+HCOO]- 305.08530 176.3
[M+CH3COO]- 319.10095 192.8
[M+Na-2H]- 281.06177 160.0
[M]+ 260.08655 162.7
[M]- 260.08765 162.7
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.