CID 2998868

851879-30-6

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂S

SMILES

CC1=C(C=CC=C1Cl)N2C=CN=C2SCC(=O)O

InChI

InChI=1S/C12H11ClN2O2S/c1-8-9(13)3-2-4-10(8)15-6-5-14-12(15)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)

InChIKey

OEWJHFVPLBRIHD-UHFFFAOYSA-N

Compound name

2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 282.02298 Da
Monoisotopic Mass: 3.1
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]+	283.030256	159.4
[M+Na]+	305.012198	170.1
[M-H]-	281.015704	163.3
[M+NH4]+	300.056803	175.7
[M+K]+	320.986138	164.3
[M+H-H2O]+	265.020240	153.0
[M+HCOO]-	327.021181	171.1
[M+CH3COO]-	341.036831	193.7
[M+Na-2H]-	302.997646	158.7
[M]+	282.02243142	164.7
[M]-	282.02352858	164.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.