CID 3059897

Brn 5960690

Structural Information

Molecular Formula
C15H15ClN2O2
SMILES
C=CCC1(C(=O)NC2=C(C=C(C=C2)Cl)NC1=O)CC=C
InChI
InChI=1S/C15H15ClN2O2/c1-3-7-15(8-4-2)13(19)17-11-6-5-10(16)9-12(11)18-14(15)20/h3-6,9H,1-2,7-8H2,(H,17,19)(H,18,20)
InChIKey
YIVOCUSHWVLMGJ-UHFFFAOYSA-N
Compound name
7-chloro-3,3-bis(prop-2-enyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0822 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08948 161.9
[M+Na]+ 313.07142 171.0
[M-H]- 289.07492 162.2
[M+NH4]+ 308.11602 176.9
[M+K]+ 329.04536 167.3
[M+H-H2O]+ 273.07946 155.2
[M+HCOO]- 335.08040 172.5
[M+CH3COO]- 349.09605 197.5
[M+Na-2H]- 311.05687 165.1
[M]+ 290.08165 158.0
[M]- 290.08275 158.0
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.