CID 3050422

Spasmocalm

Structural Information

Molecular Formula
C15H23NO2
SMILES
CCN(CC)CCC(CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H23NO2/c1-3-16(4-2)11-10-14(15(17)18)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,17,18)
InChIKey
DWXBSCZVMMZLQW-UHFFFAOYSA-N
Compound name
2-benzyl-4-(diethylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

249.17288 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.180156 162.4
[M+Na]+ 272.162098 165.7
[M-H]- 248.165604 164.9
[M+NH4]+ 267.206703 178.8
[M+K]+ 288.136038 164.2
[M+H-H2O]+ 232.170140 155.1
[M+HCOO]- 294.171081 183.6
[M+CH3COO]- 308.186731 200.0
[M+Na-2H]- 270.147546 163.8
[M]+ 249.17233142 163.9
[M]- 249.17342858 163.9
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.