CID 12769847

Mtppa

Structural Information

Molecular Formula
C14H14O2S
SMILES
CC1=C(SC=C1)C2=CC=C(C=C2)C(C)C(=O)O
InChI
InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)
InChIKey
DTOPKPBTCXKNFF-UHFFFAOYSA-N
Compound name
2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

41
Patents

246.07146 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.078736 155.4
[M+Na]+ 269.060678 163.4
[M-H]- 245.064184 161.6
[M+NH4]+ 264.105283 174.6
[M+K]+ 285.034618 159.5
[M+H-H2O]+ 229.068720 149.7
[M+HCOO]- 291.069661 172.6
[M+CH3COO]- 305.085311 190.3
[M+Na-2H]- 267.046126 153.9
[M]+ 246.07091142 157.7
[M]- 246.07200858 157.7
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

No patent data available for this compound.