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]+ 218.117556 149.2
[M+Na]+ 240.099498 158.7
[M-H]- 216.103004 150.7
[M+NH4]+ 235.144103 168.5
[M+K]+ 256.073438 154.6
[M+H-H2O]+ 200.107540 144.1
[M+HCOO]- 262.108481 168.2
[M+CH3COO]- 276.124131 184.0
[M+Na-2H]- 238.084946 154.2
[M]+ 217.10973142 150.1
[M]- 217.11082858 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