CID 30152

1h-azepinium, 1,1-dimethylhexahydro-, bromide

Structural Information

Molecular Formula
C8H18N
SMILES
C[N+]1(CCCCCC1)C
InChI
InChI=1S/C8H18N/c1-9(2)7-5-3-4-6-8-9/h3-8H2,1-2H3/q+1
InChIKey
DTAFFHPSEGEQRY-UHFFFAOYSA-N
Compound name
1,1-dimethylazepan-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

128.14392 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.15120 122.9
[M+Na]+ 151.13314 126.6
[M-H]- 127.13664 125.8
[M+NH4]+ 146.17774 143.9
[M+K]+ 167.10708 124.2
[M+H-H2O]+ 111.14118 120.2
[M+HCOO]- 173.14212 141.0
[M+CH3COO]- 187.15777 168.2
[M+Na-2H]- 149.11859 131.5
[M]+ 128.14337 114.3
[M]- 128.14447 114.3
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