CID 3088006

116850-61-4

Structural Information

Molecular Formula

C₁₁H₁₃N₃S

SMILES

CCSC1=NN=C(N1C)C2=CC=CC=C2

InChI

InChI=1S/C11H13N3S/c1-3-15-11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

InChIKey

MWKWMNGWIBKDCM-UHFFFAOYSA-N

Compound name

3-ethylsulfanyl-4-methyl-5-phenyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 219.08302 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]+	220.09030	146.8
[M+Na]+	242.07224	157.6
[M-H]-	218.07574	150.5
[M+NH4]+	237.11684	164.3
[M+K]+	258.04618	153.4
[M+H-H2O]+	202.08028	138.8
[M+HCOO]-	264.08122	164.2
[M+CH3COO]-	278.09687	159.8
[M+Na-2H]-	240.05769	148.9
[M]+	219.08247	150.4
[M]-	219.08357	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe