CID 208016

31409-18-4

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃S

SMILES

CCN1C(=NN=C1SC)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H12ClN3S/c1-3-15-10(13-14-11(15)16-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3

InChIKey

ARMYNQNHPIAGMQ-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 253.04405 Da
Monoisotopic Mass: 2.9
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]+	254.05133	153.1
[M+Na]+	276.03327	165.2
[M-H]-	252.03677	156.9
[M+NH4]+	271.07787	170.2
[M+K]+	292.00721	159.4
[M+H-H2O]+	236.04131	145.6
[M+HCOO]-	298.04225	165.6
[M+CH3COO]-	312.05790	165.9
[M+Na-2H]-	274.01872	153.9
[M]+	253.04350	158.6
[M]-	253.04460	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe