CID 75572

1,2,3-tris(2-cyanoethoxy)propane

Structural Information

Molecular Formula
C12H17N3O3
SMILES
C(COCC(COCCC#N)OCCC#N)C#N
InChI
InChI=1S/C12H17N3O3/c13-4-1-7-16-10-12(18-9-3-6-15)11-17-8-2-5-14/h12H,1-3,7-11H2
InChIKey
ALGVJKNIAOBBBJ-UHFFFAOYSA-N
Compound name
3-[2,3-bis(2-cyanoethoxy)propoxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1190
Patents

251.127 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.134276 161.7
[M+Na]+ 274.116218 167.8
[M-H]- 250.119724 164.9
[M+NH4]+ 269.160823 168.7
[M+K]+ 290.090158 167.1
[M+H-H2O]+ 234.124260 148.9
[M+HCOO]- 296.125201 167.3
[M+CH3COO]- 310.140851 238.6
[M+Na-2H]- 272.101666 161.0
[M]+ 251.12645142 156.8
[M]- 251.12754858 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe