CID 1722911

312636-28-5

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

CCCN1C2=C(C=C(C=C2)Br)C(=O)C1=O

InChI

InChI=1S/C11H10BrNO2/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)11(13)15/h3-4,6H,2,5H2,1H3

InChIKey

RSOPTJFYJLURGR-UHFFFAOYSA-N

Compound name

5-bromo-1-propylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 266.9895 Da
Monoisotopic Mass: 2.5
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]+	267.99678	150.4
[M+Na]+	289.97872	164.3
[M-H]-	265.98222	156.9
[M+NH4]+	285.02332	172.8
[M+K]+	305.95266	152.8
[M+H-H2O]+	249.98676	150.7
[M+HCOO]-	311.98770	170.6
[M+CH3COO]-	326.00335	194.4
[M+Na-2H]-	287.96417	155.4
[M]+	266.98895	171.0
[M]-	266.99005	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe