CID 36378

33210-54-7

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]+ 233.164836 151.9
[M+Na]+ 255.146778 154.4
[M-H]- 231.150284 154.4
[M+NH4]+ 250.191383 164.7
[M+K]+ 271.120718 155.4
[M+H-H2O]+ 215.154820 143.2
[M+HCOO]- 277.155761 168.0
[M+CH3COO]- 291.171411 189.7
[M+Na-2H]- 253.132226 156.2
[M]+ 232.15701142 145.2
[M]- 232.15810858 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.