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]+ 232.02905 144.3
[M+Na]+ 254.01099 153.6
[M-H]- 230.01449 149.2
[M+NH4]+ 249.05559 162.4
[M+K]+ 269.98493 153.7
[M+H-H2O]+ 214.01903 140.0
[M+HCOO]- 276.01997 155.7
[M+CH3COO]- 290.03562 156.7
[M+Na-2H]- 251.99644 149.8
[M]+ 231.02122 142.0
[M]- 231.02232 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.