CID 39454

5h-dibenzo(b,e)(1,4)diazepine, 1,2,3,4-tetrahydro-, hydrate

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]+ 199.122966 141.4
[M+Na]+ 221.104908 147.7
[M-H]- 197.108414 143.5
[M+NH4]+ 216.149513 158.2
[M+K]+ 237.078848 146.1
[M+H-H2O]+ 181.112950 134.4
[M+HCOO]- 243.113891 157.1
[M+CH3COO]- 257.129541 152.3
[M+Na-2H]- 219.090356 150.2
[M]+ 198.11514142 134.3
[M]- 198.11623858 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.