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

literature stripe

Patent stripe

patents stripe