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]+ 207.14918 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

No literature data available for this compound.

Patent stripe

patents stripe