CID 8387

Ambucaine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2355
Patents

308.21 Da
Monoisotopic Mass

3.5
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

literature stripe

Patent stripe

patents stripe