CID 3077812

135586-96-8

Structural Information

Molecular Formula

C₁₆H₁₇BrN₂

SMILES

C1CCC2(CC1)CC3=CC=CC=C3C(=N)C2(C#N)Br

InChI

InChI=1S/C16H17BrN2/c17-16(11-18)14(19)13-7-3-2-6-12(13)10-15(16)8-4-1-5-9-15/h2-3,6-7,19H,1,4-5,8-10H2

InChIKey

OFHHCHHOQPGGML-UHFFFAOYSA-N

Compound name

2-bromo-1-iminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.0575 Da
Monoisotopic Mass: 4.7
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]+	317.064776	167.5
[M+Na]+	339.046718	180.1
[M-H]-	315.050224	173.6
[M+NH4]+	334.091323	188.0
[M+K]+	355.020658	163.1
[M+H-H2O]+	299.054760	160.9
[M+HCOO]-	361.055701	182.2
[M+CH3COO]-	375.071351	178.5
[M+Na-2H]-	337.032166	173.9
[M]+	316.05695142	173.1
[M]-	316.05804858	173.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.