CID 71183216

Eleclazine

Structural Information

Molecular Formula
C21H16F3N3O3
SMILES
C1COC2=C(C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)N1CC4=NC=CC=N4
InChI
InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
InChIKey
YNUAEEJQYHYLMS-UHFFFAOYSA-N
Compound name
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

143
Patents

415.11438 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.121656 194.0
[M+Na]+ 438.103598 201.9
[M-H]- 414.107104 198.5
[M+NH4]+ 433.148203 199.2
[M+K]+ 454.077538 201.1
[M+H-H2O]+ 398.111640 180.2
[M+HCOO]- 460.112581 205.0
[M+CH3COO]- 474.128231 201.6
[M+Na-2H]- 436.089046 198.1
[M]+ 415.11383142 189.3
[M]- 415.11492858 189.3
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