CID 2775654

3,4-dihydro-2h-1,5-benzodioxepin-7-amine

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1COC2=C(C=C(C=C2)N)OC1
InChI
InChI=1S/C9H11NO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5,10H2
InChIKey
FVLCICVRAPEYNX-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

105
Patents

165.07898 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 128.7
[M+Na]+ 188.068198 134.1
[M-H]- 164.071704 135.0
[M+NH4]+ 183.112803 146.0
[M+K]+ 204.042138 138.5
[M+H-H2O]+ 148.076240 123.9
[M+HCOO]- 210.077181 148.6
[M+CH3COO]- 224.092831 141.8
[M+Na-2H]- 186.053646 138.1
[M]+ 165.07843142 124.4
[M]- 165.07952858 124.4
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