CID 14745409

5-iodo-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C7H5IN2
SMILES
C1=CC2=C(C=C1I)NC=N2
InChI
InChI=1S/C7H5IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
InChIKey
NQDPBRYGCUYBJM-UHFFFAOYSA-N
Compound name
6-iodo-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

100
Patents

243.94975 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.957026 126.0
[M+Na]+ 266.938968 130.0
[M-H]- 242.942474 120.4
[M+NH4]+ 261.983573 142.6
[M+K]+ 282.912908 132.2
[M+H-H2O]+ 226.947010 116.3
[M+HCOO]- 288.947951 144.2
[M+CH3COO]- 302.963601 136.4
[M+Na-2H]- 264.924416 123.8
[M]+ 243.94920142 123.5
[M]- 243.95029858 123.5
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