CID 53470675

Dtxsid60703489

Structural Information

Molecular Formula

C₁₅H₁₅N₃S

SMILES

CSC1=NN(CN1C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C15H15N3S/c1-19-15-16-18(14-10-6-3-7-11-14)12-17(15)13-8-4-2-5-9-13/h2-11H,12H2,1H3

InChIKey

AFJZJARRYRMHTO-UHFFFAOYSA-N

Compound name

5-methylsulfanyl-2,4-diphenyl-3H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 269.09866 Da
Monoisotopic Mass: 4.2
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]+	270.10594	160.5
[M+Na]+	292.08788	170.1
[M-H]-	268.09138	166.9
[M+NH4]+	287.13248	175.4
[M+K]+	308.06182	164.3
[M+H-H2O]+	252.09592	151.3
[M+HCOO]-	314.09686	176.7
[M+CH3COO]-	328.11251	172.3
[M+Na-2H]-	290.07333	162.0
[M]+	269.09811	161.4
[M]-	269.09921	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe