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]+ 176.128126 132.3
[M+Na]+ 198.110068 136.7
[M-H]- 174.113574 137.6
[M+NH4]+ 193.154673 150.1
[M+K]+ 214.084008 142.9
[M+H-H2O]+ 158.118110 127.3
[M+HCOO]- 220.119051 151.1
[M+CH3COO]- 234.134701 183.5
[M+Na-2H]- 196.095516 138.8
[M]+ 175.12030142 129.1
[M]- 175.12139858 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.