CID 20504

Butamoxane

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCCCNCC1COC2=CC=CC=C2O1
InChI
InChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)16-11/h4-7,11,14H,2-3,8-10H2,1H3
InChIKey
ODRQYAHPAJZPQP-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

221.14159 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 150.8
[M+Na]+ 244.13081 156.1
[M-H]- 220.13431 155.7
[M+NH4]+ 239.17541 167.3
[M+K]+ 260.10475 155.7
[M+H-H2O]+ 204.13885 143.8
[M+HCOO]- 266.13979 170.6
[M+CH3COO]- 280.15544 191.7
[M+Na-2H]- 242.11626 159.4
[M]+ 221.14104 151.8
[M]- 221.14214 151.8
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