CID 117940165

Arn-6039

Structural Information

Molecular Formula
C21H21F3N2O3
SMILES
COC1=C(C=C2CC(C(=O)C2=C1)CC3=C(C=CC=N3)C(F)(F)F)N4CCOCC4
InChI
InChI=1S/C21H21F3N2O3/c1-28-19-12-15-13(11-18(19)26-5-7-29-8-6-26)9-14(20(15)27)10-17-16(21(22,23)24)3-2-4-25-17/h2-4,11-12,14H,5-10H2,1H3
InChIKey
CQSDLVKTQRLMJB-UHFFFAOYSA-N
Compound name
6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

406.15042 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15770 197.0
[M+Na]+ 429.13964 204.2
[M-H]- 405.14314 201.2
[M+NH4]+ 424.18424 206.1
[M+K]+ 445.11358 199.3
[M+H-H2O]+ 389.14768 184.5
[M+HCOO]- 451.14862 207.1
[M+CH3COO]- 465.16427 222.3
[M+Na-2H]- 427.12509 195.6
[M]+ 406.14987 192.9
[M]- 406.15097 192.9
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

patents stripe