CID 43155019

8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

Structural Information

Molecular Formula
C10H11Cl2NO
SMILES
C1CC(C2=C(C(=C(C=C2)Cl)Cl)OC1)N
InChI
InChI=1S/C10H11Cl2NO/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12/h3-4,8H,1-2,5,13H2
InChIKey
OKOKIKPWTOMPEX-UHFFFAOYSA-N
Compound name
8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.02177 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.029046 144.3
[M+Na]+ 254.010988 153.6
[M-H]- 230.014494 149.2
[M+NH4]+ 249.055593 162.4
[M+K]+ 269.984928 153.7
[M+H-H2O]+ 214.019030 140.0
[M+HCOO]- 276.019971 155.7
[M+CH3COO]- 290.035621 156.7
[M+Na-2H]- 251.996436 149.8
[M]+ 231.02122142 142.0
[M]- 231.02231858 142.0
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

No patent data available for this compound.