CID 24212890

20648-12-8

Structural Information

Molecular Formula
C14H10BrN3O2
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1C3=CC=C(C=C3)Br
InChI
InChI=1S/C14H10BrN3O2/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
YGBPUZVNCZHWHH-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1-methyl-5-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.99564 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.002916 167.2
[M+Na]+ 353.984858 180.2
[M-H]- 329.988364 176.1
[M+NH4]+ 349.029463 184.6
[M+K]+ 369.958798 164.3
[M+H-H2O]+ 313.992900 169.4
[M+HCOO]- 375.993841 189.3
[M+CH3COO]- 390.009491 200.0
[M+Na-2H]- 351.970306 175.8
[M]+ 330.99509142 187.6
[M]- 330.99618858 187.6
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.