CID 426967

54012-91-8

Structural Information

Molecular Formula
C19H22N2O
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=O)NC5=CC=CC=C5N4
InChI
InChI=1S/C19H22N2O/c22-18-8-17(20-15-3-1-2-4-16(15)21-18)19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14,20H,5-7,9-11H2,(H,21,22)
InChIKey
MMYXHKSQHBQXHD-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-1,5-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.17322 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.18050 168.7
[M+Na]+ 317.16244 172.4
[M-H]- 293.16594 165.5
[M+NH4]+ 312.20704 187.2
[M+K]+ 333.13638 165.7
[M+H-H2O]+ 277.17048 160.9
[M+HCOO]- 339.17142 169.9
[M+CH3COO]- 353.18707 174.7
[M+Na-2H]- 315.14789 177.9
[M]+ 294.17267 162.4
[M]- 294.17377 162.4
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.