CID 165663634

2742654-04-0

Structural Information

Molecular Formula
C6H10N2O2
SMILES
C1COCC(CN1)(C#N)O
InChI
InChI=1S/C6H10N2O2/c7-3-6(9)4-8-1-2-10-5-6/h8-9H,1-2,4-5H2
InChIKey
FCEANBJPIMJNPS-UHFFFAOYSA-N
Compound name
6-hydroxy-1,4-oxazepane-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

142.07423 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.08151 122.5
[M+Na]+ 165.06345 128.6
[M-H]- 141.06695 123.2
[M+NH4]+ 160.10805 138.3
[M+K]+ 181.03739 130.7
[M+H-H2O]+ 125.07149 110.5
[M+HCOO]- 187.07243 135.6
[M+CH3COO]- 201.08808 181.6
[M+Na-2H]- 163.04890 129.8
[M]+ 142.07368 110.7
[M]- 142.07478 110.7
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.