CID 139968

Benzoic acid, 4-(bis(2-hydroxyethyl)amino)-, ethyl ester

Structural Information

Molecular Formula
C13H19NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)N(CCO)CCO
InChI
InChI=1S/C13H19NO4/c1-2-18-13(17)11-3-5-12(6-4-11)14(7-9-15)8-10-16/h3-6,15-16H,2,7-10H2,1H3
InChIKey
XFPHFLGZXKHBMU-UHFFFAOYSA-N
Compound name
ethyl 4-[bis(2-hydroxyethyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1490
Patents

253.13141 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 158.4
[M+Na]+ 276.120628 163.2
[M-H]- 252.124134 160.2
[M+NH4]+ 271.165233 174.3
[M+K]+ 292.094568 162.0
[M+H-H2O]+ 236.128670 151.4
[M+HCOO]- 298.129611 180.2
[M+CH3COO]- 312.145261 195.3
[M+Na-2H]- 274.106076 161.1
[M]+ 253.13086142 161.2
[M]- 253.13195858 161.2
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

patents stripe