CID 11971391

6-ethyl-6-phenyl-2,3-dihydro-1h-1,4-diazepine-5,7(4h,6h)-dione

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CCC1(C(=O)NCCNC1=O)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2O2/c1-2-13(10-6-4-3-5-7-10)11(16)14-8-9-15-12(13)17/h3-7H,2,8-9H2,1H3,(H,14,16)(H,15,17)
InChIKey
NRGIPEKSMSUYEH-UHFFFAOYSA-N
Compound name
6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.12119 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 152.1
[M+Na]+ 255.11041 157.0
[M-H]- 231.11391 154.2
[M+NH4]+ 250.15501 166.5
[M+K]+ 271.08435 156.6
[M+H-H2O]+ 215.11845 144.1
[M+HCOO]- 277.11939 167.2
[M+CH3COO]- 291.13504 186.2
[M+Na-2H]- 253.09586 156.0
[M]+ 232.12064 143.5
[M]- 232.12174 143.5
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.