CID 3059823

Brn 4564560

Structural Information

Molecular Formula
C21H20ClN3O
SMILES
C1CN2CC3=C(CC2CN1C(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N3
InChI
InChI=1S/C21H20ClN3O/c22-15-7-5-14(6-8-15)21(26)25-10-9-24-13-20-18(11-16(24)12-25)17-3-1-2-4-19(17)23-20/h1-8,16,23H,9-13H2
InChIKey
XCDGTNYEKPGWRY-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1295 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13678 186.2
[M+Na]+ 388.11872 194.2
[M-H]- 364.12222 189.3
[M+NH4]+ 383.16332 199.0
[M+K]+ 404.09266 185.2
[M+H-H2O]+ 348.12676 175.6
[M+HCOO]- 410.12770 192.7
[M+CH3COO]- 424.14335 194.2
[M+Na-2H]- 386.10417 187.8
[M]+ 365.12895 183.7
[M]- 365.13005 183.7
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

No patent data available for this compound.