CID 11205724

1,4,5-oxadiazepane

Structural Information

Molecular Formula
C4H10N2O
SMILES
C1COCCNN1
InChI
InChI=1S/C4H10N2O/c1-3-7-4-2-6-5-1/h5-6H,1-4H2
InChIKey
YNHNXXYVCYCNJQ-UHFFFAOYSA-N
Compound name
1,4,5-oxadiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

166
Patents

102.079315 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.08659 115.6
[M+Na]+ 125.06853 118.4
[M-H]- 101.07204 114.5
[M+NH4]+ 120.11314 131.3
[M+K]+ 141.04247 122.0
[M+H-H2O]+ 85.076575 108.3
[M+HCOO]- 147.07752 130.5
[M+CH3COO]- 161.09317 126.6
[M+Na-2H]- 123.05398 123.6
[M]+ 102.07877 105.4
[M]- 102.07986 105.4
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