CID 70813389

1401814-44-5

Structural Information

Molecular Formula
C9H9BrN2
SMILES
CCN1C=NC2=C1C=CC=C2Br
InChI
InChI=1S/C9H9BrN2/c1-2-12-6-11-9-7(10)4-3-5-8(9)12/h3-6H,2H2,1H3
InChIKey
QSMHMUDYCSOQEM-UHFFFAOYSA-N
Compound name
4-bromo-1-ethylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

223.9949 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.002176 138.8
[M+Na]+ 246.984118 153.7
[M-H]- 222.987624 144.4
[M+NH4]+ 242.028723 161.6
[M+K]+ 262.958058 142.4
[M+H-H2O]+ 206.992160 138.7
[M+HCOO]- 268.993101 160.6
[M+CH3COO]- 283.008751 155.1
[M+Na-2H]- 244.969566 148.0
[M]+ 223.99435142 160.1
[M]- 223.99544858 160.1
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