CID 35378

Clanobutin

Structural Information

Molecular Formula
C18H18ClNO4
SMILES
COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)
InChIKey
VUPBWNXFSDRWJE-UHFFFAOYSA-N
Compound name
4-(N-(4-chlorobenzoyl)-4-methoxyanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

253
Patents

347.09244 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09972 178.7
[M+Na]+ 370.08166 191.2
[M+NH4]+ 365.12626 185.2
[M+K]+ 386.05560 184.8
[M-H]- 346.08516 181.9
[M+Na-2H]- 368.06711 185.6
[M]+ 347.09189 181.5
[M]- 347.09299 181.5
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