CID 45051496

20648-13-9

Structural Information

Molecular Formula
C14H10IN3O2
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1C3=CC=C(C=C3)I
InChI
InChI=1S/C14H10IN3O2/c1-17-13-7-6-11(18(19)20)8-12(13)16-14(17)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKey
IFUILHBGAKBTCO-UHFFFAOYSA-N
Compound name
2-(4-iodophenyl)-1-methyl-5-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.98178 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.98906 166.1
[M+Na]+ 401.97100 169.2
[M-H]- 377.97450 165.1
[M+NH4]+ 397.01560 177.2
[M+K]+ 417.94494 166.4
[M+H-H2O]+ 361.97904 158.3
[M+HCOO]- 423.97998 185.2
[M+CH3COO]- 437.99563 201.3
[M+Na-2H]- 399.95645 162.2
[M]+ 378.98123 164.5
[M]- 378.98233 164.5
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

No patent data available for this compound.