CID 62537231

1-(3,4-dichlorophenyl)-1,4-diazepane dihydrochloride

Structural Information

Molecular Formula
C11H14Cl2N2
SMILES
C1CNCCN(C1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C11H14Cl2N2/c12-10-3-2-9(8-11(10)13)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
InChIKey
RNTRTWNFDBADFV-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

244.0534 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.060676 148.8
[M+Na]+ 267.042618 156.0
[M-H]- 243.046124 150.5
[M+NH4]+ 262.087223 163.1
[M+K]+ 283.016558 154.1
[M+H-H2O]+ 227.050660 140.2
[M+HCOO]- 289.051601 156.1
[M+CH3COO]- 303.067251 158.8
[M+Na-2H]- 265.028066 152.2
[M]+ 244.05285142 142.4
[M]- 244.05394858 142.4
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