CID 16119628

1-(4-methoxyphenyl)-1,4-diazepane

Structural Information

Molecular Formula
C12H18N2O
SMILES
COC1=CC=C(C=C1)N2CCCNCC2
InChI
InChI=1S/C12H18N2O/c1-15-12-5-3-11(4-6-12)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
InChIKey
NQONMMZWDHCWAW-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

206.1419 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.149176 145.1
[M+Na]+ 229.131118 148.5
[M-H]- 205.134624 147.9
[M+NH4]+ 224.175723 159.2
[M+K]+ 245.105058 149.6
[M+H-H2O]+ 189.139160 136.6
[M+HCOO]- 251.140101 161.4
[M+CH3COO]- 265.155751 155.2
[M+Na-2H]- 227.116566 149.7
[M]+ 206.14135142 137.3
[M]- 206.14244858 137.3
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