CID 23032468

1466877-68-8

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CC1=CC=C(S1)C(C)(C)C(=O)O

InChI

InChI=1S/C9H12O2S/c1-6-4-5-7(12-6)9(2,3)8(10)11/h4-5H,1-3H3,(H,10,11)

InChIKey

CDMPCDFLUCDAND-UHFFFAOYSA-N

Compound name

2-methyl-2-(5-methylthiophen-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 184.0558 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.06308	140.2
[M+Na]+	207.04502	148.6
[M-H]-	183.04852	143.2
[M+NH4]+	202.08962	162.0
[M+K]+	223.01896	146.4
[M+H-H2O]+	167.05306	135.9
[M+HCOO]-	229.05400	156.7
[M+CH3COO]-	243.06965	178.0
[M+Na-2H]-	205.03047	141.2
[M]+	184.05525	142.7
[M]-	184.05635	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe