CID 25418654

7-benzyloxy-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C16H13NO3
SMILES
C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3C(=O)O
InChI
InChI=1S/C16H13NO3/c18-16(19)13-9-17-15-12(13)7-4-8-14(15)20-10-11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19)
InChIKey
UTKFPHSPQYCKBX-UHFFFAOYSA-N
Compound name
7-phenylmethoxy-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

267.08954 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 158.5
[M+Na]+ 290.07876 167.2
[M-H]- 266.08226 162.9
[M+NH4]+ 285.12336 174.9
[M+K]+ 306.05270 161.9
[M+H-H2O]+ 250.08680 151.1
[M+HCOO]- 312.08774 179.7
[M+CH3COO]- 326.10339 170.5
[M+Na-2H]- 288.06421 163.5
[M]+ 267.08899 159.8
[M]- 267.09009 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe