CID 14954822

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

Structural Information

Molecular Formula
C12H18N2O
SMILES
COC1=CC=CC=C1N2CCCNCC2
InChI
InChI=1S/C12H18N2O/c1-15-12-6-3-2-5-11(12)14-9-4-7-13-8-10-14/h2-3,5-6,13H,4,7-10H2,1H3
InChIKey
AOVWBCZPFUFQJU-UHFFFAOYSA-N
Compound name
1-(2-methoxyphenyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

206.1419 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.14918 145.1
[M+Na]+ 229.13112 148.5
[M-H]- 205.13462 147.9
[M+NH4]+ 224.17572 159.2
[M+K]+ 245.10506 149.6
[M+H-H2O]+ 189.13916 136.6
[M+HCOO]- 251.14010 161.4
[M+CH3COO]- 265.15575 155.2
[M+Na-2H]- 227.11657 149.7
[M]+ 206.14135 137.3
[M]- 206.14245 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

literature stripe

Patent stripe

patents stripe