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]+ 249.134596 154.1
[M+Na]+ 271.116538 162.0
[M-H]- 247.120044 158.0
[M+NH4]+ 266.161143 171.3
[M+K]+ 287.090478 155.9
[M+H-H2O]+ 231.124580 150.4
[M+HCOO]- 293.125521 179.7
[M+CH3COO]- 307.141171 194.8
[M+Na-2H]- 269.101986 162.4
[M]+ 248.12677142 156.9
[M]- 248.12786858 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.