CID 3083868

Pentamoxane

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC(C)CCNCC1COC2=CC=CC=C2O1
InChI
InChI=1S/C14H21NO2/c1-11(2)7-8-15-9-12-10-16-13-5-3-4-6-14(13)17-12/h3-6,11-12,15H,7-10H2,1-2H3
InChIKey
DBXSOFDAWXSIJV-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

235.15723 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 156.6
[M+Na]+ 258.14645 161.1
[M-H]- 234.14995 161.3
[M+NH4]+ 253.19105 172.3
[M+K]+ 274.12039 161.0
[M+H-H2O]+ 218.15449 149.5
[M+HCOO]- 280.15543 175.0
[M+CH3COO]- 294.17108 195.6
[M+Na-2H]- 256.13190 163.3
[M]+ 235.15668 157.2
[M]- 235.15778 157.2
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.