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]+ 156.138286 128.6
[M+Na]+ 178.120228 133.9
[M-H]- 154.123734 131.8
[M+NH4]+ 173.164833 149.0
[M+K]+ 194.094168 137.1
[M+H-H2O]+ 138.128270 123.1
[M+HCOO]- 200.129211 148.4
[M+CH3COO]- 214.144861 178.9
[M+Na-2H]- 176.105676 135.1
[M]+ 155.13046142 125.0
[M]- 155.13155858 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.