CID 470738

Bdbm2093

Structural Information

Molecular Formula
C22H21FN4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=CC=C4)F)C
InChI
InChI=1S/C22H21FN4O/c1-3-27-20-18(22(28)26(2)19-8-5-11-24-21(19)27)13-16(14-25-20)10-9-15-6-4-7-17(23)12-15/h4-8,11-14H,3,9-10H2,1-2H3
InChIKey
QHRNKMUAIFHYDI-UHFFFAOYSA-N
Compound name
2-ethyl-13-[2-(3-fluorophenyl)ethyl]-9-methyl-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

1
References

4
Patents

376.16995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.17723 194.4
[M+Na]+ 399.15917 204.4
[M-H]- 375.16267 197.8
[M+NH4]+ 394.20377 203.0
[M+K]+ 415.13311 200.6
[M+H-H2O]+ 359.16721 181.7
[M+HCOO]- 421.16815 207.5
[M+CH3COO]- 435.18380 202.6
[M+Na-2H]- 397.14462 197.5
[M]+ 376.16940 193.1
[M]- 376.17050 193.1
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