CID 12834620

7-phenyl-2,3,4,5-tetrahydro-1h-1,4-diazepin-5-one

Structural Information

Molecular Formula
C11H12N2O
SMILES
C1CNC(=O)C=C(N1)C2=CC=CC=C2
InChI
InChI=1S/C11H12N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)
InChIKey
QTBKTEDAGWNUEX-UHFFFAOYSA-N
Compound name
7-phenyl-1,2,3,4-tetrahydro-1,4-diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

188.09496 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.10224 139.6
[M+Na]+ 211.08418 144.4
[M-H]- 187.08768 141.7
[M+NH4]+ 206.12878 153.8
[M+K]+ 227.05812 144.3
[M+H-H2O]+ 171.09222 131.9
[M+HCOO]- 233.09316 156.4
[M+CH3COO]- 247.10881 150.1
[M+Na-2H]- 209.06963 145.3
[M]+ 188.09441 130.5
[M]- 188.09551 130.5
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

patents stripe