CID 5271606

3-phenyl-4-(2-phenyl-2,3-dihydro-1h-1,5-benzodiazepin-4-yl)oxadiazol-3-ium-5-ol

Structural Information

Molecular Formula
C23H18N4O2
SMILES
C\1C(N=C2C=CC=CC2=N/C1=C/3\C(=O)ONN3C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C23H18N4O2/c28-23-22(27(26-29-23)17-11-5-2-6-12-17)21-15-20(16-9-3-1-4-10-16)24-18-13-7-8-14-19(18)25-21/h1-14,20,26H,15H2/b22-21+
InChIKey
ICJQPMRRSPIURW-QURGRASLSA-N
Compound name
(4E)-3-phenyl-4-(2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-ylidene)oxadiazolidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.14297 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15025 195.8
[M+Na]+ 405.13219 203.7
[M-H]- 381.13569 204.7
[M+NH4]+ 400.17679 201.5
[M+K]+ 421.10613 199.8
[M+H-H2O]+ 365.14023 183.2
[M+HCOO]- 427.14117 209.7
[M+CH3COO]- 441.15682 203.7
[M+Na-2H]- 403.11764 197.3
[M]+ 382.14242 190.1
[M]- 382.14352 190.1
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.