CID 9543536

7-oxo-7-(phenylamino)heptanoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
C1=CC=C(C=C1)NC(=O)CCCCCC(=O)O
InChI
InChI=1S/C13H17NO3/c15-12(9-5-2-6-10-13(16)17)14-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)(H,16,17)
InChIKey
DTZWAOUERANOLX-UHFFFAOYSA-N
Compound name
7-anilino-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

235.12085 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 155.3
[M+Na]+ 258.11007 164.5
[M+NH4]+ 253.15467 161.4
[M+K]+ 274.08401 159.2
[M-H]- 234.11357 155.7
[M+Na-2H]- 256.09552 159.6
[M]+ 235.12030 156.3
[M]- 235.12140 156.3
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