CID 4642229

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

Structural Information

Molecular Formula
C13H15NO2
SMILES
CC(C)(C)C1=CC2=C(C=C1)NC(=C2)C(=O)O
InChI
InChI=1S/C13H15NO2/c1-13(2,3)9-4-5-10-8(6-9)7-11(14-10)12(15)16/h4-7,14H,1-3H3,(H,15,16)
InChIKey
FDPUFZBJUZPCRB-UHFFFAOYSA-N
Compound name
5-tert-butyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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 148.3
[M+Na]+ 240.09950 160.2
[M+NH4]+ 235.14410 155.7
[M+K]+ 256.07344 157.0
[M-H]- 216.10300 148.2
[M+Na-2H]- 238.08495 153.0
[M]+ 217.10973 149.9
[M]- 217.11083 149.9
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