CID 2728767

76079-45-3

Structural Information

Molecular Formula
C22H20N2O2
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N
InChI
InChI=1S/C22H20N2O2/c23-17-7-1-13(2-8-17)11-14-3-9-18(10-4-14)24-21(25)19-15-5-6-16(12-15)20(19)22(24)26/h1-10,15-16,19-20H,11-12,23H2
InChIKey
SXKBQLZMICXHNV-UHFFFAOYSA-N
Compound name
4-[4-[(4-aminophenyl)methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

344.15247 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15975 181.5
[M+Na]+ 367.14169 190.2
[M-H]- 343.14519 191.4
[M+NH4]+ 362.18629 201.1
[M+K]+ 383.11563 183.7
[M+H-H2O]+ 327.14973 175.2
[M+HCOO]- 389.15067 201.8
[M+CH3COO]- 403.16632 192.9
[M+Na-2H]- 365.12714 178.5
[M]+ 344.15192 181.5
[M]- 344.15302 181.5
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

patents stripe