CID 81146

5-(benzyloxy)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C16H13NO3
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O
InChI
InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
InChIKey
MVCLSAMNMAWXFQ-UHFFFAOYSA-N
Compound name
5-phenylmethoxy-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

196
Patents

267.08954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 159.8
[M+Na]+ 290.07876 173.9
[M+NH4]+ 285.12336 167.5
[M+K]+ 306.05270 168.8
[M-H]- 266.08226 162.6
[M+Na-2H]- 288.06421 167.4
[M]+ 267.08899 162.5
[M]- 267.09009 162.5
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

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