CID 54680676

Brodifacoum

Structural Information

Molecular Formula
C31H23BrO3
SMILES
C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
InChI
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2
InChIKey
VEUZZDOCACZPRY-UHFFFAOYSA-N
Compound name
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

286
References

4881
Patents

522.08307 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.09035 228.0
[M+Na]+ 545.07229 236.6
[M-H]- 521.07579 242.4
[M+NH4]+ 540.11689 236.6
[M+K]+ 561.04623 225.0
[M+H-H2O]+ 505.08033 222.5
[M+HCOO]- 567.08127 240.2
[M+CH3COO]- 581.09692 236.5
[M+Na-2H]- 543.05774 229.3
[M]+ 522.08252 243.9
[M]- 522.08362 243.9
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