CID 5273328

Chembl226921

Structural Information

Molecular Formula
C9HBr4F5N2
SMILES
C12=C(C(=C(C(=C1Br)Br)Br)Br)N=C(N2)C(C(F)(F)F)(F)F
InChI
InChI=1S/C9HBr4F5N2/c10-1-2(11)4(13)6-5(3(1)12)19-7(20-6)8(14,15)9(16,17)18/h(H,19,20)
InChIKey
BXWWQZIPFOCLOO-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrabromo-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

547.6793 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.686576 176.1
[M+Na]+ 570.668518 183.7
[M-H]- 546.672024 177.7
[M+NH4]+ 565.713123 185.0
[M+K]+ 586.642458 170.1
[M+H-H2O]+ 530.676560 192.9
[M+HCOO]- 592.677501 178.5
[M+CH3COO]- 606.693151 240.9
[M+Na-2H]- 568.653966 176.4
[M]+ 547.67875142 212.0
[M]- 547.67984858 212.0
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

No patent data available for this compound.