CID 4777955

2-(isopropylthio)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

CC(C)SC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey

CHFNTLOTIFQVGQ-UHFFFAOYSA-N

Compound name

2-propan-2-ylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 84
Patents: 196.0558 Da
Monoisotopic Mass: 2.8
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]+	197.06308	140.8
[M+Na]+	219.04502	147.9
[M-H]-	195.04852	143.4
[M+NH4]+	214.08962	160.0
[M+K]+	235.01896	145.3
[M+H-H2O]+	179.05306	135.3
[M+HCOO]-	241.05400	156.7
[M+CH3COO]-	255.06965	181.5
[M+Na-2H]-	217.03047	141.7
[M]+	196.05525	142.6
[M]-	196.05635	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe