CID 3087356

Brn 6727008

Structural Information

Molecular Formula

C₁₄H₁₃N₃S

SMILES

CN1C(=NN(C1=S)C)C2=CC=CC3=CC=CC=C32

InChI

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

InChIKey

DYGLSSWDOVUHQR-UHFFFAOYSA-N

Compound name

2,4-dimethyl-5-naphthalen-1-yl-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 255.08302 Da
Monoisotopic Mass: 3.1
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	156.0
[M+Na]+	278.07224	170.1
[M-H]-	254.07574	161.6
[M+NH4]+	273.11684	173.6
[M+K]+	294.04618	163.4
[M+H-H2O]+	238.08028	148.3
[M+HCOO]-	300.08122	173.9
[M+CH3COO]-	314.09687	169.6
[M+Na-2H]-	276.05769	159.1
[M]+	255.08247	161.0
[M]-	255.08357	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe