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 152.6
[M+Na]+ 271.11654 165.4
[M+NH4]+ 266.16114 160.1
[M+K]+ 287.09048 163.6
[M-H]- 247.12004 155.6
[M+Na-2H]- 269.10199 158.5
[M]+ 248.12677 155.0
[M]- 248.12787 155.0
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.