CID 2095697

1049790-37-5

Structural Information

Molecular Formula

C₁₃H₁₄ClNS

SMILES

CC(C)C1=CC=C(C=C1)C2=NC(=CS2)CCl

InChI

InChI=1S/C13H14ClNS/c1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13/h3-6,8-9H,7H2,1-2H3

InChIKey

XIAVGPVZWJKADE-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 251.05354 Da
Monoisotopic Mass: 4.2
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]+	252.06082	155.4
[M+Na]+	274.04276	170.1
[M+NH4]+	269.08736	165.6
[M+K]+	290.01670	161.2
[M-H]-	250.04626	159.9
[M+Na-2H]-	272.02821	163.4
[M]+	251.05299	159.7
[M]-	251.05409	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe