CID 3063052

1,1-ethenediamine, n-((1-ethyl-4,5,6,7-tetrahydro-1h-benzimidazol-5-yl)methyl)-n'-methyl-2-nitro-

Structural Information

Molecular Formula
C13H21N5O2
SMILES
CCN1C=NC2=C1CCC(C2)CN/C(=C/[N+](=O)[O-])/NC
InChI
InChI=1S/C13H21N5O2/c1-3-17-9-16-11-6-10(4-5-12(11)17)7-15-13(14-2)8-18(19)20/h8-10,14-15H,3-7H2,1-2H3/b13-8+
InChIKey
GQSDVPSTIXGHBE-MDWZMJQESA-N
Compound name
(E)-1-N'-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.16953 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.176806 162.7
[M+Na]+ 302.158748 166.0
[M-H]- 278.162254 163.8
[M+NH4]+ 297.203353 177.2
[M+K]+ 318.132688 159.0
[M+H-H2O]+ 262.166790 158.8
[M+HCOO]- 324.167731 183.4
[M+CH3COO]- 338.183381 199.3
[M+Na-2H]- 300.144196 168.1
[M]+ 279.16898142 158.1
[M]- 279.17007858 158.1
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.