CID 15634377

1-[(4-chlorophenyl)methyl]-1,4-diazepane

Structural Information

Molecular Formula
C12H17ClN2
SMILES
C1CNCCN(C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H17ClN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
InChIKey
XUFLZPFWTDGFEG-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

224.10803 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11531 147.8
[M+Na]+ 247.09725 152.7
[M-H]- 223.10075 150.0
[M+NH4]+ 242.14185 162.1
[M+K]+ 263.07119 151.5
[M+H-H2O]+ 207.10529 139.1
[M+HCOO]- 269.10623 159.5
[M+CH3COO]- 283.12188 157.7
[M+Na-2H]- 245.08270 152.0
[M]+ 224.10748 140.4
[M]- 224.10858 140.4
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