CID 9571516

Nsc676437

Structural Information

Molecular Formula
C22H15ClN2O
SMILES
C1=CC=C(C=C1)/C/2=N/N(C(=O)C3=CC=CC=C3/C=C2)C4=CC=CC=C4Cl
InChI
InChI=1S/C22H15ClN2O/c23-19-12-6-7-13-21(19)25-22(26)18-11-5-4-8-16(18)14-15-20(24-25)17-9-2-1-3-10-17/h1-15H/b15-14-,24-20+
InChIKey
ZAROSUOTGVTDJF-DDDDRTNFSA-N
Compound name
(3E,5Z)-2-(2-chlorophenyl)-4-phenyl-2,3-benzodiazocin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.08728 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09456 171.8
[M+Na]+ 381.07650 177.8
[M-H]- 357.08000 175.3
[M+NH4]+ 376.12110 176.9
[M+K]+ 397.05044 174.7
[M+H-H2O]+ 341.08454 165.6
[M+HCOO]- 403.08548 178.2
[M+CH3COO]- 417.10113 175.5
[M+Na-2H]- 379.06195 171.8
[M]+ 358.08673 172.2
[M]- 358.08783 172.2
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.