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]+ 291.089476 161.9
[M+Na]+ 313.071418 171.0
[M-H]- 289.074924 162.2
[M+NH4]+ 308.116023 176.9
[M+K]+ 329.045358 167.3
[M+H-H2O]+ 273.079460 155.2
[M+HCOO]- 335.080401 172.5
[M+CH3COO]- 349.096051 197.5
[M+Na-2H]- 311.056866 165.1
[M]+ 290.08165142 158.0
[M]- 290.08274858 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.