CID 474006

Schembl6975073

Structural Information

Molecular Formula

C₁₄H₁₄ClN₃S

SMILES

CC1=NC(=C(N1C)SC2=CC(=CC=C2)Cl)C(C)C#N

InChI

InChI=1S/C14H14ClN3S/c1-9(8-16)13-14(18(3)10(2)17-13)19-12-6-4-5-11(15)7-12/h4-7,9H,1-3H3

InChIKey

NHTCGSIGFVLJTD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 291.0597 Da
Monoisotopic Mass: 3.7
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]+	292.066976	167.5
[M+Na]+	314.048918	180.3
[M-H]-	290.052424	171.6
[M+NH4]+	309.093523	182.6
[M+K]+	330.022858	173.9
[M+H-H2O]+	274.056960	153.7
[M+HCOO]-	336.057901	176.3
[M+CH3COO]-	350.073551	178.0
[M+Na-2H]-	312.034366	165.3
[M]+	291.05915142	167.6
[M]-	291.06024858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe