CID 470667

Bdbm2022

Structural Information

Molecular Formula
C22H21ClN4O
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=CC=C4)C
InChI
InChI=1S/C22H21ClN4O/c1-3-27-20-17(22(28)26(2)18-11-12-19(23)25-21(18)27)13-16(14-24-20)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3
InChIKey
CKKSVVDATCYHNV-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

392.14038 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14766 197.1
[M+Na]+ 415.12960 208.4
[M-H]- 391.13310 201.3
[M+NH4]+ 410.17420 206.1
[M+K]+ 431.10354 204.1
[M+H-H2O]+ 375.13764 184.8
[M+HCOO]- 437.13858 207.0
[M+CH3COO]- 451.15423 205.6
[M+Na-2H]- 413.11505 200.5
[M]+ 392.13983 198.6
[M]- 392.14093 198.6
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.