CID 13271038

2-tert-butyl-3-methyl-1h-indole

Structural Information

Molecular Formula
C13H17N
SMILES
CC1=C(NC2=CC=CC=C12)C(C)(C)C
InChI
InChI=1S/C13H17N/c1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4/h5-8,14H,1-4H3
InChIKey
HEBXIBZQLTVDFW-UHFFFAOYSA-N
Compound name
2-tert-butyl-3-methyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

187.1361 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.143376 143.1
[M+Na]+ 210.125318 153.3
[M-H]- 186.128824 145.9
[M+NH4]+ 205.169923 164.7
[M+K]+ 226.099258 149.0
[M+H-H2O]+ 170.133360 137.8
[M+HCOO]- 232.134301 164.1
[M+CH3COO]- 246.149951 182.5
[M+Na-2H]- 208.110766 149.6
[M]+ 187.13555142 144.3
[M]- 187.13664858 144.3
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

patents stripe