CID 2103948

747411-02-5

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂OS

SMILES

CC1=CC(=C(N1C2=NC=CS2)C)C(=O)CCl

InChI

InChI=1S/C11H11ClN2OS/c1-7-5-9(10(15)6-12)8(2)14(7)11-13-3-4-16-11/h3-5H,6H2,1-2H3

InChIKey

QSXXJGJJTCAQPF-UHFFFAOYSA-N

Compound name

2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.02806 Da
Monoisotopic Mass: 2.8
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]+	255.035336	154.6
[M+Na]+	277.017278	167.5
[M-H]-	253.020784	160.8
[M+NH4]+	272.061883	174.9
[M+K]+	292.991218	162.7
[M+H-H2O]+	237.025320	148.6
[M+HCOO]-	299.026261	170.1
[M+CH3COO]-	313.041911	191.3
[M+Na-2H]-	275.002726	152.8
[M]+	254.02751142	162.3
[M]-	254.02860858	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.