CID 28818910

1000932-24-0

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃OS

SMILES

CC1=CC=C(C=C1)CNC(=O)C2=NN=C(S2)CCl

InChI

InChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)7-14-11(17)12-16-15-10(6-13)18-12/h2-5H,6-7H2,1H3,(H,14,17)

InChIKey

LWKPWOKNZHXRJR-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.03897 Da
Monoisotopic Mass: 2.3
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]+	282.046246	160.9
[M+Na]+	304.028188	170.5
[M-H]-	280.031694	165.7
[M+NH4]+	299.072793	177.4
[M+K]+	320.002128	164.9
[M+H-H2O]+	264.036230	153.5
[M+HCOO]-	326.037171	174.8
[M+CH3COO]-	340.052821	197.1
[M+Na-2H]-	302.013636	161.8
[M]+	281.03842142	165.4
[M]-	281.03951858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.