CID 11971489

Brn 5574338

Structural Information

Molecular Formula
C12H16N4O2
SMILES
CCN(CC)CN1C=NC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H16N4O2/c1-3-14(4-2)9-15-8-13-11-6-5-10(16(17)18)7-12(11)15/h5-8H,3-4,9H2,1-2H3
InChIKey
JFKCIUOSFADBCZ-UHFFFAOYSA-N
Compound name
N-ethyl-N-[(6-nitrobenzimidazol-1-yl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.12732 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13460 154.1
[M+Na]+ 271.11654 162.0
[M-H]- 247.12004 158.0
[M+NH4]+ 266.16114 171.3
[M+K]+ 287.09048 155.9
[M+H-H2O]+ 231.12458 150.4
[M+HCOO]- 293.12552 179.7
[M+CH3COO]- 307.14117 194.8
[M+Na-2H]- 269.10199 162.4
[M]+ 248.12677 156.9
[M]- 248.12787 156.9
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.