CID 3718

Indoprofen

Structural Information

Molecular Formula
C17H15NO3
SMILES
CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKey
RJMIEHBSYVWVIN-UHFFFAOYSA-N
Compound name
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

197
References

23852
Patents

281.1052 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.112476 163.9
[M+Na]+ 304.094418 171.4
[M-H]- 280.097924 169.2
[M+NH4]+ 299.139023 180.3
[M+K]+ 320.068358 167.1
[M+H-H2O]+ 264.102460 156.5
[M+HCOO]- 326.103401 182.5
[M+CH3COO]- 340.119051 198.8
[M+Na-2H]- 302.079866 164.9
[M]+ 281.10465142 163.6
[M]- 281.10574858 163.6
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