CID 93312

57609-64-0

Structural Information

Molecular Formula
C17H18N2O4
SMILES
C1=CC(=CC=C1C(=O)OCCCOC(=O)C2=CC=C(C=C2)N)N
InChI
InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
InChIKey
YPACMOORZSDQDQ-UHFFFAOYSA-N
Compound name
3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4762
Patents

314.12665 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 173.3
[M+Na]+ 337.11587 178.4
[M-H]- 313.11937 178.9
[M+NH4]+ 332.16047 186.2
[M+K]+ 353.08981 175.5
[M+H-H2O]+ 297.12391 164.5
[M+HCOO]- 359.12485 196.7
[M+CH3COO]- 373.14050 209.5
[M+Na-2H]- 335.10132 174.7
[M]+ 314.12610 173.6
[M]- 314.12720 173.6
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