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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.