CID 2814656

135407-40-8

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CCCC(=O)O
InChI
InChI=1S/C17H17NO4/c19-16(7-4-8-17(20)21)18-13-9-11-15(12-10-13)22-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21)
InChIKey
DYIAFTOTMYWLSZ-UHFFFAOYSA-N
Compound name
5-oxo-5-(4-phenoxyanilino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

299.11575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 168.7
[M+Na]+ 322.10497 173.2
[M-H]- 298.10847 173.5
[M+NH4]+ 317.14957 182.0
[M+K]+ 338.07891 170.0
[M+H-H2O]+ 282.11301 160.3
[M+HCOO]- 344.11395 190.8
[M+CH3COO]- 358.12960 202.3
[M+Na-2H]- 320.09042 172.0
[M]+ 299.11520 169.5
[M]- 299.11630 169.5
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