CID 3038221

Dibusadol

Structural Information

Molecular Formula
C17H26N2O3
SMILES
CCN(CC)CCCCNC(=O)C1=CC=CC=C1OC(=O)C
InChI
InChI=1S/C17H26N2O3/c1-4-19(5-2)13-9-8-12-18-17(21)15-10-6-7-11-16(15)22-14(3)20/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,18,21)
InChIKey
OXCRVQDEVWYAJE-UHFFFAOYSA-N
Compound name
[2-[4-(diethylamino)butylcarbamoyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

306.19434 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.201616 176.7
[M+Na]+ 329.183558 180.0
[M-H]- 305.187064 180.7
[M+NH4]+ 324.228163 191.5
[M+K]+ 345.157498 179.0
[M+H-H2O]+ 289.191600 168.4
[M+HCOO]- 351.192541 200.2
[M+CH3COO]- 365.208191 214.6
[M+Na-2H]- 327.169006 177.3
[M]+ 306.19379142 181.1
[M]- 306.19488858 181.1
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.