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]+ 245.06068 148.8
[M+Na]+ 267.04262 156.0
[M-H]- 243.04612 150.5
[M+NH4]+ 262.08722 163.1
[M+K]+ 283.01656 154.1
[M+H-H2O]+ 227.05066 140.2
[M+HCOO]- 289.05160 156.1
[M+CH3COO]- 303.06725 158.8
[M+Na-2H]- 265.02807 152.2
[M]+ 244.05285 142.4
[M]- 244.05395 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