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]+ 203.154276 144.2
[M+Na]+ 225.136218 148.0
[M-H]- 201.139724 144.2
[M+NH4]+ 220.180823 160.0
[M+K]+ 241.110158 145.9
[M+H-H2O]+ 185.144260 137.2
[M+HCOO]- 247.145201 155.7
[M+CH3COO]- 261.160851 153.3
[M+Na-2H]- 223.121666 150.6
[M]+ 202.14645142 132.6
[M]- 202.14754858 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.