CID 19622689

5681-91-4

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

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

InChI

InChI=1S/C9H12O2S/c1-6(2)5-7-3-4-8(12-7)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)

InChIKey

QKSXJQJLJNLEPE-UHFFFAOYSA-N

Compound name

5-(2-methylpropyl)thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 184.0558 Da
Monoisotopic Mass: 3.1
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	140.8
[M+Na]+	207.04502	150.3
[M+NH4]+	202.08962	149.0
[M+K]+	223.01896	145.4
[M-H]-	183.04852	141.3
[M+Na-2H]-	205.03047	144.0
[M]+	184.05525	142.5
[M]-	184.05635	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe