CID 3087999

116850-52-3

Structural Information

Molecular Formula

C₁₄H₁₃N₃S

SMILES

CN1C(=NN=C1SC)C2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C14H13N3S/c1-17-13(15-16-14(17)18-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3

InChIKey

WMJIUWNERYSHQO-UHFFFAOYSA-N

Compound name

4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 255.08302 Da
Monoisotopic Mass: 3.2
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]+	256.09030	155.9
[M+Na]+	278.07224	172.8
[M+NH4]+	273.11684	165.4
[M+K]+	294.04618	163.8
[M-H]-	254.07574	160.3
[M+Na-2H]-	276.05769	165.0
[M]+	255.08247	160.3
[M]-	255.08357	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe