CID 11971391

95035-95-3

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]+ 233.128466 152.1
[M+Na]+ 255.110408 157.0
[M-H]- 231.113914 154.2
[M+NH4]+ 250.155013 166.5
[M+K]+ 271.084348 156.6
[M+H-H2O]+ 215.118450 144.1
[M+HCOO]- 277.119391 167.2
[M+CH3COO]- 291.135041 186.2
[M+Na-2H]- 253.095856 156.0
[M]+ 232.12064142 143.5
[M]- 232.12173858 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.