CID 66886624

566939-58-0

Structural Information

Molecular Formula

C₁₄H₁₇Br₂NO₂S

SMILES

CCCCCCCCN1C(=O)C2=C(SC(=C2C1=O)Br)Br

InChI

InChI=1S/C14H17Br2NO2S/c1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15/h2-8H2,1H3

InChIKey

GSGMEQUXTCYOAU-UHFFFAOYSA-N

Compound name

1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 420.9347 Da
Monoisotopic Mass: 6.0
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]+	421.941976	163.9
[M+Na]+	443.923918	177.3
[M-H]-	419.927424	171.2
[M+NH4]+	438.968523	183.5
[M+K]+	459.897858	160.9
[M+H-H2O]+	403.931960	172.8
[M+HCOO]-	465.932901	175.4
[M+CH3COO]-	479.948551	220.5
[M+Na-2H]-	441.909366	164.4
[M]+	420.93415142	202.9
[M]-	420.93524858	202.9

Literature stripe

literature stripe

Patent stripe

patents stripe