CID 5172468

6-tert-butyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C13H15NO2
SMILES
CC(C)(C)C1=CC2=C(C=C1)C=C(N2)C(=O)O
InChI
InChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(12(15)16)14-10(8)7-9/h4-7,14H,1-3H3,(H,15,16)
InChIKey
LDUYCWKFEAHQRF-UHFFFAOYSA-N
Compound name
6-tert-butyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

217.11028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 149.2
[M+Na]+ 240.09950 158.7
[M-H]- 216.10300 150.7
[M+NH4]+ 235.14410 168.5
[M+K]+ 256.07344 154.6
[M+H-H2O]+ 200.10754 144.1
[M+HCOO]- 262.10848 168.2
[M+CH3COO]- 276.12413 184.0
[M+Na-2H]- 238.08495 154.2
[M]+ 217.10973 150.1
[M]- 217.11083 150.1
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