CID 126613831

Schembl18544251

Structural Information

Molecular Formula
C13H20N6O
SMILES
C1=CN(C=N1)CCCNC(=O)NCCCN2C=CN=C2
InChI
InChI=1S/C13H20N6O/c20-13(16-3-1-7-18-9-5-14-11-18)17-4-2-8-19-10-6-15-12-19/h5-6,9-12H,1-4,7-8H2,(H2,16,17,20)
InChIKey
DLEBEMBWVJTHMV-UHFFFAOYSA-N
Compound name
1,3-bis(3-imidazol-1-ylpropyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

276.16986 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17714 161.3
[M+Na]+ 299.15908 167.1
[M-H]- 275.16258 163.0
[M+NH4]+ 294.20368 174.5
[M+K]+ 315.13302 164.1
[M+H-H2O]+ 259.16712 150.1
[M+HCOO]- 321.16806 185.2
[M+CH3COO]- 335.18371 200.5
[M+Na-2H]- 297.14453 165.8
[M]+ 276.16931 163.5
[M]- 276.17041 163.5
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

patents stripe