CID 21492261

1263282-12-7

Structural Information

Molecular Formula
C6H11N
SMILES
C1CNCCC=C1
InChI
InChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1-2,7H,3-6H2
InChIKey
SMOHMDMTVAYPAI-UHFFFAOYSA-N
Compound name
2,3,6,7-tetrahydro-1H-azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

794
Patents

97.08915 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.096426 114.7
[M+Na]+ 120.07837 118.0
[M-H]- 96.081874 115.9
[M+NH4]+ 115.12297 134.0
[M+K]+ 136.05231 120.7
[M+H-H2O]+ 80.086410 109.2
[M+HCOO]- 142.08735 133.8
[M+CH3COO]- 156.10300 165.0
[M+Na-2H]- 118.06382 122.5
[M]+ 97.088601 106.0
[M]- 97.089699 106.0
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

patents stripe