CID 474008

178979-92-5

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂S

SMILES

CC1=NC(=C(N1C)SC2=CC(=CC=C2)Cl)C(C)C(=O)O

InChI

InChI=1S/C14H15ClN2O2S/c1-8(14(18)19)12-13(17(3)9(2)16-12)20-11-6-4-5-10(15)7-11/h4-8H,1-3H3,(H,18,19)

InChIKey

AQCZCMPLCFTXMO-UHFFFAOYSA-N

Compound name

2-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 310.0543 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]+	311.061576	167.5
[M+Na]+	333.043518	177.7
[M-H]-	309.047024	171.5
[M+NH4]+	328.088123	182.8
[M+K]+	349.017458	172.1
[M+H-H2O]+	293.051560	161.2
[M+HCOO]-	355.052501	177.5
[M+CH3COO]-	369.068151	201.7
[M+Na-2H]-	331.028966	164.2
[M]+	310.05375142	173.4
[M]-	310.05484858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe