CID 16225482

Schembl4371422

Structural Information

Molecular Formula
C17H12Br2ClFN2O3
SMILES
CC1C(=O)NN=C(O1)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)Br)Br)F
InChI
InChI=1S/C17H12Br2ClFN2O3/c1-8-17(24)23-22-14(25-8)4-9-2-3-13(20)16(15(9)21)26-12-6-10(18)5-11(19)7-12/h2-3,5-8H,4H2,1H3,(H,23,24)
InChIKey
NZFDPVXFZRWYET-UHFFFAOYSA-N
Compound name
2-[[4-chloro-3-(3,5-dibromophenoxy)-2-fluorophenyl]methyl]-6-methyl-4H-1,3,4-oxadiazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

503.88873 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.89601 182.8
[M+Na]+ 526.87795 194.1
[M-H]- 502.88145 190.7
[M+NH4]+ 521.92255 192.6
[M+K]+ 542.85189 177.9
[M+H-H2O]+ 486.88599 188.5
[M+HCOO]- 548.88693 189.1
[M+CH3COO]- 562.90258 193.5
[M+Na-2H]- 524.86340 185.0
[M]+ 503.88818 218.1
[M]- 503.88928 218.1
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

patents stripe