CID 4961785

851468-02-5

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CC1=CC=CC=C1N2C=CN=C2SCC(=O)O

InChI

InChI=1S/C12H12N2O2S/c1-9-4-2-3-5-10(9)14-7-6-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)

InChIKey

LTJFBTXRNIOGNJ-UHFFFAOYSA-N

Compound name

2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2
Patents: 248.06195 Da
Monoisotopic Mass: 2.5
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]+	249.06923	154.0
[M+Na]+	271.05117	163.3
[M-H]-	247.05467	157.6
[M+NH4]+	266.09577	170.5
[M+K]+	287.02511	159.0
[M+H-H2O]+	231.05921	146.7
[M+HCOO]-	293.06015	170.4
[M+CH3COO]-	307.07580	188.8
[M+Na-2H]-	269.03662	154.4
[M]+	248.06140	157.0
[M]-	248.06250	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe