CID 4961828

124627-82-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃S

SMILES

COC1=CC=C(C=C1)N2C=CN=C2SCC(=O)O

InChI

InChI=1S/C12H12N2O3S/c1-17-10-4-2-9(3-5-10)14-7-6-13-12(14)18-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)

InChIKey

ZMFGORYEWJIPFJ-UHFFFAOYSA-N

Compound name

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 264.05685 Da
Monoisotopic Mass: 2.1
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]+	265.064126	157.1
[M+Na]+	287.046068	166.1
[M-H]-	263.049574	160.7
[M+NH4]+	282.090673	172.8
[M+K]+	303.020008	162.4
[M+H-H2O]+	247.054110	149.7
[M+HCOO]-	309.055051	173.7
[M+CH3COO]-	323.070701	190.8
[M+Na-2H]-	285.031516	157.7
[M]+	264.05630142	161.5
[M]-	264.05739858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe