CID 3064625

1h-benzo(3,4)cyclohepta(1,2-b)pyrazine, 2,3,4,4a,5,6,7,11b-octahydro-, (e)-

Structural Information

Molecular Formula
C13H18N2
SMILES
C1C[C@H]2[C@H](C3=CC=CC=C3C1)NCCN2
InChI
InChI=1S/C13H18N2/c1-2-6-11-10(4-1)5-3-7-12-13(11)15-9-8-14-12/h1-2,4,6,12-15H,3,5,7-9H2/t12-,13-/m0/s1
InChIKey
CZFUWKLJSGHITM-STQMWFEESA-N
Compound name
(2S,7S)-3,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.147 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.15428 144.2
[M+Na]+ 225.13622 148.0
[M-H]- 201.13972 144.2
[M+NH4]+ 220.18082 160.0
[M+K]+ 241.11016 145.9
[M+H-H2O]+ 185.14426 137.2
[M+HCOO]- 247.14520 155.7
[M+CH3COO]- 261.16085 153.3
[M+Na-2H]- 223.12167 150.6
[M]+ 202.14645 132.6
[M]- 202.14755 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.