CID 362040

Itomanindole a

Structural Information

Molecular Formula

C₁₀H₉Br₂NOS₂

SMILES

CSC1=C(NC2=C1C(=CC(=C2)Br)Br)S(=O)C

InChI

InChI=1S/C10H9Br2NOS2/c1-15-9-8-6(12)3-5(11)4-7(8)13-10(9)16(2)14/h3-4,13H,1-2H3

InChIKey

RPUHYZCTFRSRAR-UHFFFAOYSA-N

Compound name

4,6-dibromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 380.84924 Da
Monoisotopic Mass: 3.4
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]+	381.85652	130.7
[M+Na]+	403.83846	146.0
[M-H]-	379.84196	137.7
[M+NH4]+	398.88306	150.1
[M+K]+	419.81240	128.6
[M+H-H2O]+	363.84650	140.7
[M+HCOO]-	425.84744	138.8
[M+CH3COO]-	439.86309	146.0
[M+Na-2H]-	401.82391	135.9
[M]+	380.84869	168.6
[M]-	380.84979	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.