CID 28806954

(2s)-2-methyl-1,4-oxazepane

Structural Information

Molecular Formula
C6H13NO
SMILES
C[C@H]1CNCCCO1
InChI
InChI=1S/C6H13NO/c1-6-5-7-3-2-4-8-6/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKey
HQKJQSCCAMQSPY-LURJTMIESA-N
Compound name
(2S)-2-methyl-1,4-oxazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

115.09972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.106996 118.5
[M+Na]+ 138.088938 121.7
[M-H]- 114.092444 120.3
[M+NH4]+ 133.133543 136.1
[M+K]+ 154.062878 125.8
[M+H-H2O]+ 98.096980 112.7
[M+HCOO]- 160.097921 135.5
[M+CH3COO]- 174.113571 168.0
[M+Na-2H]- 136.074386 125.5
[M]+ 115.09917142 110.7
[M]- 115.10026858 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

patents stripe