CID 19572

2-(diethylamino)ethyl 3-amino-4-butoxybenzoate

Structural Information

Molecular Formula
C17H28N2O3
SMILES
CCCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N
InChI
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-9-8-14(13-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
InChIKey
NGHJVARORPXGJL-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-amino-4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 177.6
[M+Na]+ 331.19922 181.6
[M-H]- 307.20272 181.2
[M+NH4]+ 326.24382 192.4
[M+K]+ 347.17316 180.4
[M+H-H2O]+ 291.20726 169.3
[M+HCOO]- 353.20820 201.2
[M+CH3COO]- 367.22385 215.9
[M+Na-2H]- 329.18467 177.5
[M]+ 308.20945 182.7
[M]- 308.21055 182.7
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.