CID 21102

Benorilate

Structural Information

Molecular Formula
C17H15NO5
SMILES
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C
InChI
InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
InChIKey
FEJKLNWAOXSSNR-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

26
References

13948
Patents

313.09503 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10231 170.2
[M+Na]+ 336.08425 176.1
[M-H]- 312.08775 177.0
[M+NH4]+ 331.12885 183.9
[M+K]+ 352.05819 174.5
[M+H-H2O]+ 296.09229 161.8
[M+HCOO]- 358.09323 193.2
[M+CH3COO]- 372.10888 207.0
[M+Na-2H]- 334.06970 172.2
[M]+ 313.09448 173.3
[M]- 313.09558 173.3
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