CID 302307

Nsc186218

Structural Information

Molecular Formula
C18H17N3O
SMILES
C1CC2=C(C(NC3=CC=CC=C3N2)C4=CC=NC=C4)C(=O)C1
InChI
InChI=1S/C18H17N3O/c22-16-7-3-6-15-17(16)18(12-8-10-19-11-9-12)21-14-5-2-1-4-13(14)20-15/h1-2,4-5,8-11,18,20-21H,3,6-7H2
InChIKey
IQXQZEYNEDCXDV-UHFFFAOYSA-N
Compound name
6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

291.13718 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14446 170.0
[M+Na]+ 314.12640 176.3
[M-H]- 290.12990 172.5
[M+NH4]+ 309.17100 181.1
[M+K]+ 330.10034 172.5
[M+H-H2O]+ 274.13444 160.5
[M+HCOO]- 336.13538 181.6
[M+CH3COO]- 350.15103 178.2
[M+Na-2H]- 312.11185 175.5
[M]+ 291.13663 161.0
[M]- 291.13773 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.