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

55
Patents

115.09972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.10700 118.5
[M+Na]+ 138.08894 121.7
[M-H]- 114.09244 120.3
[M+NH4]+ 133.13354 136.1
[M+K]+ 154.06288 125.8
[M+H-H2O]+ 98.096980 112.7
[M+HCOO]- 160.09792 135.5
[M+CH3COO]- 174.11357 168.0
[M+Na-2H]- 136.07439 125.5
[M]+ 115.09917 110.7
[M]- 115.10027 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