CID 86218791

507484-47-1

Structural Information

Molecular Formula

C₁₂H₅BrN₂O

SMILES

C1C(=C(C#N)C#N)C2=C(C1=O)C=CC(=C2)Br

InChI

InChI=1S/C12H5BrN2O/c13-8-1-2-9-11(3-8)10(4-12(9)16)7(5-14)6-15/h1-3H,4H2

InChIKey

HLAQKJZRTQNBDB-UHFFFAOYSA-N

Compound name

2-(6-bromo-3-oxoinden-1-ylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 271.95853 Da
Monoisotopic Mass: 1.8
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]+	272.96581	163.4
[M+Na]+	294.94775	177.7
[M-H]-	270.95125	167.3
[M+NH4]+	289.99235	178.3
[M+K]+	310.92169	164.4
[M+H-H2O]+	254.95579	152.9
[M+HCOO]-	316.95673	177.2
[M+CH3COO]-	330.97238	221.9
[M+Na-2H]-	292.93320	164.6
[M]+	271.95798	167.1
[M]-	271.95908	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe