CID 82596009

2172098-54-1

Structural Information

Molecular Formula
C9H19NO
SMILES
CC(C)(C)C1CCNCCO1
InChI
InChI=1S/C9H19NO/c1-9(2,3)8-4-5-10-6-7-11-8/h8,10H,4-7H2,1-3H3
InChIKey
JBLNCKGCJCTSOJ-UHFFFAOYSA-N
Compound name
7-tert-butyl-1,4-oxazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.14667 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.15395 131.1
[M+Na]+ 180.13589 133.7
[M-H]- 156.13939 132.8
[M+NH4]+ 175.18049 147.4
[M+K]+ 196.10983 137.6
[M+H-H2O]+ 140.14393 125.5
[M+HCOO]- 202.14487 145.8
[M+CH3COO]- 216.16052 176.3
[M+Na-2H]- 178.12134 137.3
[M]+ 157.14612 123.9
[M]- 157.14722 123.9
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.