CID 129828462

7-methoxy-4,4-dimethyl-3,4,5,6-tetrahydro-2h-azepine

Structural Information

Molecular Formula
C9H17NO
SMILES
CC1(CCC(=NCC1)OC)C
InChI
InChI=1S/C9H17NO/c1-9(2)5-4-8(11-3)10-7-6-9/h4-7H2,1-3H3
InChIKey
GPQKZSBUGGENOY-UHFFFAOYSA-N
Compound name
7-methoxy-4,4-dimethyl-2,3,5,6-tetrahydroazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.13101 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.13829 128.6
[M+Na]+ 178.12023 133.9
[M-H]- 154.12373 131.8
[M+NH4]+ 173.16483 149.0
[M+K]+ 194.09417 137.1
[M+H-H2O]+ 138.12827 123.1
[M+HCOO]- 200.12921 148.4
[M+CH3COO]- 214.14486 178.9
[M+Na-2H]- 176.10568 135.1
[M]+ 155.13046 125.0
[M]- 155.13156 125.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.