CID 2561712

793715-99-8

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

CC1=C(C(=NO1)C)CSC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C13H13NO3S/c1-8-11(9(2)17-14-8)7-18-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)

InChIKey

PLYHNZIMUXNUOZ-UHFFFAOYSA-N

Compound name

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 263.0616 Da
Monoisotopic Mass: 2.7
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]+	264.068876	157.5
[M+Na]+	286.050818	167.2
[M-H]-	262.054324	163.5
[M+NH4]+	281.095423	173.8
[M+K]+	302.024758	164.4
[M+H-H2O]+	246.058860	151.2
[M+HCOO]-	308.059801	174.3
[M+CH3COO]-	322.075451	192.4
[M+Na-2H]-	284.036266	157.7
[M]+	263.06105142	162.8
[M]-	263.06214858	162.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.