CID 91443217

1821798-07-5

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

C1C[C@H]2C3=CC=CC=C3[C@@H]1CN2

InChI

InChI=1S/C11H13N/c1-2-4-10-9(3-1)8-5-6-11(10)12-7-8/h1-4,8,11-12H,5-7H2/t8-,11-/m0/s1

InChIKey

PWDGMCPUUAQNLI-KWQFWETISA-N

Compound name

(1R,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 159.1048 Da
Monoisotopic Mass: 1.6
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]+	160.11208	130.4
[M+Na]+	182.09402	135.2
[M-H]-	158.09752	127.3
[M+NH4]+	177.13862	153.7
[M+K]+	198.06796	131.2
[M+H-H2O]+	142.10206	124.2
[M+HCOO]-	204.10300	141.5
[M+CH3COO]-	218.11865	141.2
[M+Na-2H]-	180.07947	143.0
[M]+	159.10425	128.4
[M]-	159.10535	128.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe