CID 135297777

Onc206

Structural Information

Molecular Formula
C23H22F2N4O
SMILES
C1CN(CC2=C1N3CCN=C3N(C2=O)CC4=C(C=C(C=C4)F)F)CC5=CC=CC=C5
InChI
InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2
InChIKey
ITMGVSSHWMTJRR-UHFFFAOYSA-N
Compound name
11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

58
Patents

408.17618 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18346 202.3
[M+Na]+ 431.16540 210.3
[M-H]- 407.16890 205.2
[M+NH4]+ 426.21000 210.6
[M+K]+ 447.13934 201.0
[M+H-H2O]+ 391.17344 187.4
[M+HCOO]- 453.17438 211.7
[M+CH3COO]- 467.19003 208.9
[M+Na-2H]- 429.15085 200.1
[M]+ 408.17563 197.1
[M]- 408.17673 197.1
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

patents stripe