CID 428506

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

Structural Information

Molecular Formula
C13H20N2O
SMILES
COC1=CC=C(C=C1)CN2CCCNCC2
InChI
InChI=1S/C13H20N2O/c1-16-13-5-3-12(4-6-13)11-15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
InChIKey
YEOXLCZSXSVSCH-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

220.15756 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.16484 149.4
[M+Na]+ 243.14678 152.4
[M-H]- 219.15028 152.0
[M+NH4]+ 238.19138 162.9
[M+K]+ 259.12072 153.3
[M+H-H2O]+ 203.15482 140.7
[M+HCOO]- 265.15576 165.4
[M+CH3COO]- 279.17141 159.1
[M+Na-2H]- 241.13223 153.5
[M]+ 220.15701 141.9
[M]- 220.15811 141.9
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