CID 5271612

1,2,3-oxadiazolium, 4-[2-(2-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-3-phenyl-, inner salt

Structural Information

Molecular Formula
C23H17ClN4O2
SMILES
C\1C(N=C2C=CC=CC2=N/C1=C/3\C(=O)ONN3C4=CC=CC=C4)C5=CC=CC=C5Cl
InChI
InChI=1S/C23H17ClN4O2/c24-17-11-5-4-10-16(17)20-14-21(26-19-13-7-6-12-18(19)25-20)22-23(29)30-27-28(22)15-8-2-1-3-9-15/h1-13,20,27H,14H2/b22-21+
InChIKey
JNFBCYJXATXADZ-QURGRASLSA-N
Compound name
(4E)-4-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzodiazepin-4-ylidene]-3-phenyloxadiazolidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.104 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11128 202.8
[M+Na]+ 439.09322 212.7
[M-H]- 415.09672 211.4
[M+NH4]+ 434.13782 208.4
[M+K]+ 455.06716 208.2
[M+H-H2O]+ 399.10126 189.4
[M+HCOO]- 461.10220 212.3
[M+CH3COO]- 475.11785 210.6
[M+Na-2H]- 437.07867 203.1
[M]+ 416.10345 199.5
[M]- 416.10455 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.