CID 2740417

Maybridge4_004209

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS₂

SMILES

CC1=NN(C(=O)C1=CC2=CC=C(S2)SC)C

InChI

InChI=1S/C11H12N2OS2/c1-7-9(11(14)13(2)12-7)6-8-4-5-10(15-3)16-8/h4-6H,1-3H3

InChIKey

ULISMHXMJFEXBU-UHFFFAOYSA-N

Compound name

2,5-dimethyl-4-[(5-methylsulfanylthiophen-2-yl)methylidene]pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 252.03911 Da
Monoisotopic Mass: 2.4
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]+	253.046386	154.8
[M+Na]+	275.028328	167.2
[M-H]-	251.031834	160.6
[M+NH4]+	270.072933	175.0
[M+K]+	291.002268	162.3
[M+H-H2O]+	235.036370	149.6
[M+HCOO]-	297.037311	168.1
[M+CH3COO]-	311.052961	191.6
[M+Na-2H]-	273.013776	150.1
[M]+	252.03856142	159.4
[M]-	252.03965858	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.