CID 2801511

Ns00017300

Structural Information

Molecular Formula

C₁₄H₁₆O₄S

SMILES

CC(C)(C)C1=CC=C(C=C1)SC(=CC(=O)O)C(=O)O

InChI

InChI=1S/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)

InChIKey

GMEMNXSHRFSLPB-UHFFFAOYSA-N

Compound name

2-(4-tert-butylphenyl)sulfanylbut-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 280.07693 Da
Monoisotopic Mass: 3.5
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]+	281.084206	163.3
[M+Na]+	303.066148	168.6
[M-H]-	279.069654	163.9
[M+NH4]+	298.110753	178.1
[M+K]+	319.040088	165.1
[M+H-H2O]+	263.074190	157.8
[M+HCOO]-	325.075131	174.7
[M+CH3COO]-	339.090781	193.4
[M+Na-2H]-	301.051596	162.0
[M]+	280.07638142	165.0
[M]-	280.07747858	165.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.