CID 3059899

77414-11-0

Structural Information

Molecular Formula
C18H15ClN2O2
SMILES
C=CCC1(C(=O)NC2=C(C=C(C=C2)Cl)NC1=O)C3=CC=CC=C3
InChI
InChI=1S/C18H15ClN2O2/c1-2-10-18(12-6-4-3-5-7-12)16(22)20-14-9-8-13(19)11-15(14)21-17(18)23/h2-9,11H,1,10H2,(H,20,22)(H,21,23)
InChIKey
GLTZEQYJRXTUOC-UHFFFAOYSA-N
Compound name
7-chloro-3-phenyl-3-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

326.0822 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08948 174.7
[M+Na]+ 349.07142 183.8
[M-H]- 325.07492 178.0
[M+NH4]+ 344.11602 188.0
[M+K]+ 365.04536 179.6
[M+H-H2O]+ 309.07946 166.4
[M+HCOO]- 371.08040 185.4
[M+CH3COO]- 385.09605 184.0
[M+Na-2H]- 347.05687 178.3
[M]+ 326.08165 170.2
[M]- 326.08275 170.2
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.