CID 6477697

Tigloylpyrrothine

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S₂

SMILES

C/C=C(\C)/C(=O)NC1=C2C(=CSS2)N(C1=O)C

InChI

InChI=1S/C11H12N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h4-5H,1-3H3,(H,12,14)/b6-4+

InChIKey

PORQOSQSJUEYRC-GQCTYLIASA-N

Compound name

(E)-2-methyl-N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)but-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 268.03403 Da
Monoisotopic Mass: 0.6
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]+	269.041306	159.5
[M+Na]+	291.023248	170.9
[M-H]-	267.026754	164.2
[M+NH4]+	286.067853	180.6
[M+K]+	306.997188	166.5
[M+H-H2O]+	251.031290	154.9
[M+HCOO]-	313.032231	173.9
[M+CH3COO]-	327.047881	196.0
[M+Na-2H]-	289.008696	157.4
[M]+	268.03348142	166.0
[M]-	268.03457858	166.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.