CID 545817

1,4,7-trioxa-10-azacyclododecane

Structural Information

Molecular Formula
C8H17NO3
SMILES
C1COCCOCCOCCN1
InChI
InChI=1S/C8H17NO3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2
InChIKey
QNSRHBOZQLXYNV-UHFFFAOYSA-N
Compound name
1,4,7-trioxa-10-azacyclododecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

949
Patents

175.12085 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.128126 137.3
[M+Na]+ 198.110068 139.6
[M-H]- 174.113574 136.3
[M+NH4]+ 193.154673 147.8
[M+K]+ 214.084008 143.2
[M+H-H2O]+ 158.118110 133.9
[M+HCOO]- 220.119051 150.1
[M+CH3COO]- 234.134701 167.4
[M+Na-2H]- 196.095516 144.1
[M]+ 175.12030142 128.6
[M]- 175.12139858 128.6
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