CID 16228235

17874-35-0

Structural Information

Molecular Formula

C₁₃H₁₈O₂S

SMILES

CC(C)(C)C1=CC=C(C=C1)CSCC(=O)O

InChI

InChI=1S/C13H18O2S/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)

InChIKey

JMMFEXQBJKCYBD-UHFFFAOYSA-N

Compound name

2-[(4-tert-butylphenyl)methylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 238.10275 Da
Monoisotopic Mass: 3.8
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]+	239.11003	154.6
[M+Na]+	261.09197	161.3
[M-H]-	237.09547	156.9
[M+NH4]+	256.13657	172.5
[M+K]+	277.06591	157.8
[M+H-H2O]+	221.10001	149.1
[M+HCOO]-	283.10095	169.2
[M+CH3COO]-	297.11660	189.3
[M+Na-2H]-	259.07742	156.0
[M]+	238.10220	157.7
[M]-	238.10330	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe