CID 155858727

2580102-11-8

Structural Information

Molecular Formula
C8H17NO3
SMILES
CC1(OC[C@H]([C@@H](CO1)OC)N)C
InChI
InChI=1S/C8H17NO3/c1-8(2)11-4-6(9)7(10-3)5-12-8/h6-7H,4-5,9H2,1-3H3/t6-,7-/m1/s1
InChIKey
JULYNWIPOAIKTG-RNFRBKRXSA-N
Compound name
(5R,6S)-6-methoxy-2,2-dimethyl-1,3-dioxepan-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.12085 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.12813 132.3
[M+Na]+ 198.11007 136.7
[M-H]- 174.11357 137.6
[M+NH4]+ 193.15467 150.1
[M+K]+ 214.08401 142.9
[M+H-H2O]+ 158.11811 127.3
[M+HCOO]- 220.11905 151.1
[M+CH3COO]- 234.13470 183.5
[M+Na-2H]- 196.09552 138.8
[M]+ 175.12030 129.1
[M]- 175.12140 129.1
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.