CID 107641

Indobufen

Structural Information

Molecular Formula
C18H17NO3
SMILES
CCC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
InChIKey
AYDXAULLCROVIT-UHFFFAOYSA-N
Compound name
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

178
References

3134
Patents

295.12085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 168.7
[M+Na]+ 318.11007 181.1
[M+NH4]+ 313.15467 176.0
[M+K]+ 334.08401 176.7
[M-H]- 294.11357 171.2
[M+Na-2H]- 316.09552 174.1
[M]+ 295.12030 171.0
[M]- 295.12140 171.0
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