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

86
Patents

413.23145 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23873 204.0
[M+Na]+ 436.22067 205.8
[M-H]- 412.22417 213.6
[M+NH4]+ 431.26527 214.7
[M+K]+ 452.19461 206.8
[M+H-H2O]+ 396.22871 193.1
[M+HCOO]- 458.22965 228.9
[M+CH3COO]- 472.24530 243.2
[M+Na-2H]- 434.20612 202.6
[M]+ 413.23090 211.4
[M]- 413.23200 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