CID 3071089

87255-61-6

Structural Information

Molecular Formula
C22H21ClN2O
SMILES
C1CC2C3=C(CCN2CC4=CC=CC=C4)C5=C(N3C(=O)C1)C=CC(=C5)Cl
InChI
InChI=1S/C22H21ClN2O/c23-16-9-10-19-18(13-16)17-11-12-24(14-15-5-2-1-3-6-15)20-7-4-8-21(26)25(19)22(17)20/h1-3,5-6,9-10,13,20H,4,7-8,11-12,14H2
InChIKey
FIWRKCVXJHWMLI-UHFFFAOYSA-N
Compound name
4-benzyl-14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

364.13425 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14153 189.1
[M+Na]+ 387.12347 199.0
[M-H]- 363.12697 196.0
[M+NH4]+ 382.16807 204.4
[M+K]+ 403.09741 193.5
[M+H-H2O]+ 347.13151 180.4
[M+HCOO]- 409.13245 199.7
[M+CH3COO]- 423.14810 198.7
[M+Na-2H]- 385.10892 191.1
[M]+ 364.13370 188.2
[M]- 364.13480 188.2
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

patents stripe