CID 2795295

(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)methanamine

Structural Information

Molecular Formula
C10H13NO2
SMILES
C1COC2=C(C=C(C=C2)CN)OC1
InChI
InChI=1S/C10H13NO2/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6H,1,4-5,7,11H2
InChIKey
MCHQABHXBPYZCT-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

179.09464 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 133.3
[M+Na]+ 202.083858 138.3
[M-H]- 178.087364 139.4
[M+NH4]+ 197.128463 150.1
[M+K]+ 218.057798 142.5
[M+H-H2O]+ 162.091900 128.3
[M+HCOO]- 224.092841 152.9
[M+CH3COO]- 238.108491 146.0
[M+Na-2H]- 200.069306 142.1
[M]+ 179.09409142 129.3
[M]- 179.09518858 129.3
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