CID 96340

5-benzyloxyindole-3-acetic acid

Structural Information

Molecular Formula
C17H15NO3
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)O
InChI
InChI=1S/C17H15NO3/c19-17(20)8-13-10-18-16-7-6-14(9-15(13)16)21-11-12-4-2-1-3-5-12/h1-7,9-10,18H,8,11H2,(H,19,20)
InChIKey
GKIOPUYLJUOZHJ-UHFFFAOYSA-N
Compound name
2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

83
Patents

281.1052 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11248 163.2
[M+Na]+ 304.09442 171.4
[M-H]- 280.09792 167.3
[M+NH4]+ 299.13902 178.9
[M+K]+ 320.06836 165.9
[M+H-H2O]+ 264.10246 155.5
[M+HCOO]- 326.10340 184.0
[M+CH3COO]- 340.11905 174.6
[M+Na-2H]- 302.07987 167.6
[M]+ 281.10465 164.8
[M]- 281.10575 164.8
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