CID 56604252

1349717-06-1

Structural Information

Molecular Formula

C₁₀H₁₀BrN

SMILES

CC(C)C1=C(C=CC(=C1)Br)C#N

InChI

InChI=1S/C10H10BrN/c1-7(2)10-5-9(11)4-3-8(10)6-12/h3-5,7H,1-2H3

InChIKey

LGBLAVHYDPWSPW-UHFFFAOYSA-N

Compound name

4-bromo-2-propan-2-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 222.99966 Da
Monoisotopic Mass: 3.5
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]+	224.006936	138.7
[M+Na]+	245.988878	152.4
[M-H]-	221.992384	143.6
[M+NH4]+	241.033483	158.7
[M+K]+	261.962818	140.8
[M+H-H2O]+	205.996920	132.4
[M+HCOO]-	267.997861	158.3
[M+CH3COO]-	282.013511	200.0
[M+Na-2H]-	243.974326	144.5
[M]+	222.99911142	150.9
[M]-	223.00020858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe