CID 19247

Metabutoxycaine

Structural Information

Molecular Formula
C17H28N2O3
SMILES
CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC
InChI
InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3
InChIKey
LJQWYEFHNLTPBZ-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3256
Patents

308.21 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.21728 176.7
[M+Na]+ 331.19922 185.4
[M+NH4]+ 326.24382 182.4
[M+K]+ 347.17316 179.6
[M-H]- 307.20272 178.5
[M+Na-2H]- 329.18467 180.1
[M]+ 308.20945 178.1
[M]- 308.21055 178.1
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