CID 59593952

Benzoic acid, 4-(dimethylamino)-, 1,1'-[(methylimino)di-2,1-ethanediyl] ester

Structural Information

Molecular Formula
C23H31N3O4
SMILES
CN(C)C1=CC=C(C=C1)C(=O)OCCN(C)CCOC(=O)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C23H31N3O4/c1-24(2)20-10-6-18(7-11-20)22(27)29-16-14-26(5)15-17-30-23(28)19-8-12-21(13-9-19)25(3)4/h6-13H,14-17H2,1-5H3
InChIKey
LKOQTCXPJVIMFO-UHFFFAOYSA-N
Compound name
2-[2-[4-(dimethylamino)benzoyl]oxyethyl-methylamino]ethyl 4-(dimethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

67
Patents

413.23145 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.238726 204.0
[M+Na]+ 436.220668 205.8
[M-H]- 412.224174 213.6
[M+NH4]+ 431.265273 214.7
[M+K]+ 452.194608 206.8
[M+H-H2O]+ 396.228710 193.1
[M+HCOO]- 458.229651 228.9
[M+CH3COO]- 472.245301 243.2
[M+Na-2H]- 434.206116 202.6
[M]+ 413.23090142 211.4
[M]- 413.23199858 211.4
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