CID 6410538

66978-42-5

Structural Information

Molecular Formula

C₁₃H₁₃N₃S

SMILES

CC1=NN=C(C=C1)C(C2=CC=CC=C2)C(=S)N

InChI

InChI=1S/C13H13N3S/c1-9-7-8-11(16-15-9)12(13(14)17)10-5-3-2-4-6-10/h2-8,12H,1H3,(H2,14,17)

InChIKey

SGWHWFCQEFACTO-UHFFFAOYSA-N

Compound name

2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.08302 Da
Monoisotopic Mass: 1.4
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]+	244.09030	153.4
[M+Na]+	266.07224	160.8
[M-H]-	242.07574	157.1
[M+NH4]+	261.11684	167.9
[M+K]+	282.04618	155.5
[M+H-H2O]+	226.08028	145.0
[M+HCOO]-	288.08122	168.9
[M+CH3COO]-	302.09687	164.5
[M+Na-2H]-	264.05769	155.7
[M]+	243.08247	152.2
[M]-	243.08357	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe