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]+ 280.17681 162.7
[M+Na]+ 302.15875 166.0
[M-H]- 278.16225 163.8
[M+NH4]+ 297.20335 177.2
[M+K]+ 318.13269 159.0
[M+H-H2O]+ 262.16679 158.8
[M+HCOO]- 324.16773 183.4
[M+CH3COO]- 338.18338 199.3
[M+Na-2H]- 300.14420 168.1
[M]+ 279.16898 158.1
[M]- 279.17008 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.