CID 36378

Brn 0790429

Structural Information

Molecular Formula
C14H20N2O
SMILES
CCOC(C1=CC=CC=C1)C2=NCCCCN2
InChI
InChI=1S/C14H20N2O/c1-2-17-13(12-8-4-3-5-9-12)14-15-10-6-7-11-16-14/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,15,16)
InChIKey
BRIQNDUDPPAHFX-UHFFFAOYSA-N
Compound name
2-[ethoxy(phenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.15756 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.16484 151.9
[M+Na]+ 255.14678 154.4
[M-H]- 231.15028 154.4
[M+NH4]+ 250.19138 164.7
[M+K]+ 271.12072 155.4
[M+H-H2O]+ 215.15482 143.2
[M+HCOO]- 277.15576 168.0
[M+CH3COO]- 291.17141 189.7
[M+Na-2H]- 253.13223 156.2
[M]+ 232.15701 145.2
[M]- 232.15811 145.2
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

No patent data available for this compound.