CID 39454

46410-78-0

Structural Information

Molecular Formula
C13H14N2
SMILES
C1CCC2=C(C1)C=NC3=CC=CC=C3N2
InChI
InChI=1S/C13H14N2/c1-2-6-11-10(5-1)9-14-12-7-3-4-8-13(12)15-11/h3-4,7-9,15H,1-2,5-6H2
InChIKey
ZLYVOWHTMHOOGG-UHFFFAOYSA-N
Compound name
8,9,10,11-tetrahydro-7H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.11569 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.12297 141.4
[M+Na]+ 221.10491 147.7
[M-H]- 197.10841 143.5
[M+NH4]+ 216.14951 158.2
[M+K]+ 237.07885 146.1
[M+H-H2O]+ 181.11295 134.4
[M+HCOO]- 243.11389 157.1
[M+CH3COO]- 257.12954 152.3
[M+Na-2H]- 219.09036 150.2
[M]+ 198.11514 134.3
[M]- 198.11624 134.3
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.