CID 16225679

Schembl4373421

Structural Information

Molecular Formula
C18H13Br2ClFN3O2
SMILES
C1CC12C(=O)NNC(=N2)CC3=C(C(=C(C=C3)Cl)OC4=CC(=CC(=C4)Br)Br)F
InChI
InChI=1S/C18H13Br2ClFN3O2/c19-10-6-11(20)8-12(7-10)27-16-13(21)2-1-9(15(16)22)5-14-23-18(3-4-18)17(26)25-24-14/h1-2,6-8H,3-5H2,(H,23,24)(H,25,26)
InChIKey
WCFPZAGVTNZVGA-UHFFFAOYSA-N
Compound name
5-[[4-chloro-3-(3,5-dibromophenoxy)-2-fluorophenyl]methyl]-4,6,7-triazaspiro[2.5]oct-4-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

514.9047 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.91198 187.0
[M+Na]+ 537.89392 199.4
[M-H]- 513.89742 194.2
[M+NH4]+ 532.93852 194.3
[M+K]+ 553.86786 181.5
[M+H-H2O]+ 497.90196 193.4
[M+HCOO]- 559.90290 192.5
[M+CH3COO]- 573.91855 196.5
[M+Na-2H]- 535.87937 189.9
[M]+ 514.90415 220.2
[M]- 514.90525 220.2
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