CID 57550348

1-(2,4-dichlorophenyl)-1,4-diazepane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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

literature stripe

Patent stripe

patents stripe