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]+ 548.68658 176.1
[M+Na]+ 570.66852 183.7
[M-H]- 546.67202 177.7
[M+NH4]+ 565.71312 185.0
[M+K]+ 586.64246 170.1
[M+H-H2O]+ 530.67656 192.9
[M+HCOO]- 592.67750 178.5
[M+CH3COO]- 606.69315 240.9
[M+Na-2H]- 568.65397 176.4
[M]+ 547.67875 212.0
[M]- 547.67985 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.