CID 418743

Nsc105665

Structural Information

Molecular Formula
C18H16N2
SMILES
C1CC2C(=NC3=CC=CC=C3N=C2C4=CC=CC=C4)C1
InChI
InChI=1S/C18H16N2/c1-2-7-13(8-3-1)18-14-9-6-12-15(14)19-16-10-4-5-11-17(16)20-18/h1-5,7-8,10-11,14H,6,9,12H2
InChIKey
FTAJSFYJDQZFHC-UHFFFAOYSA-N
Compound name
4-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.13135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13863 161.0
[M+Na]+ 283.12057 168.9
[M-H]- 259.12407 168.1
[M+NH4]+ 278.16517 177.8
[M+K]+ 299.09451 165.8
[M+H-H2O]+ 243.12861 153.1
[M+HCOO]- 305.12955 179.9
[M+CH3COO]- 319.14520 172.4
[M+Na-2H]- 281.10602 166.8
[M]+ 260.13080 157.2
[M]- 260.13190 157.2
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.