CID 687670

Oprea1_302055

Structural Information

Molecular Formula

C₉H₈N₄OS₂

SMILES

CC1=NNC(=S)N(C1=O)N=CC2=CC=CS2

InChI

InChI=1S/C9H8N4OS2/c1-6-8(14)13(9(15)12-11-6)10-5-7-3-2-4-16-7/h2-5H,1H3,(H,12,15)

InChIKey

AEIJIVSLBHKEDO-UHFFFAOYSA-N

Compound name

6-methyl-3-sulfanylidene-4-(thiophen-2-ylmethylideneamino)-2H-1,2,4-triazin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 20
Patents: 252.01395 Da
Monoisotopic Mass: 1.5
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]+	253.02123	151.1
[M+Na]+	275.00317	163.7
[M-H]-	251.00667	155.2
[M+NH4]+	270.04777	167.2
[M+K]+	290.97711	156.7
[M+H-H2O]+	235.01121	144.0
[M+HCOO]-	297.01215	165.2
[M+CH3COO]-	311.02780	163.6
[M+Na-2H]-	272.98862	151.8
[M]+	252.01340	153.6
[M]-	252.01450	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe