CID 12355667

3-tert-butyl-1h-indole

Structural Information

Molecular Formula
C12H15N
SMILES
CC(C)(C)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H15N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h4-8,13H,1-3H3
InChIKey
XGXRTERXPBWVFW-UHFFFAOYSA-N
Compound name
3-tert-butyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

564
Patents

173.12045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.127726 138.7
[M+Na]+ 196.109668 148.5
[M-H]- 172.113174 141.3
[M+NH4]+ 191.154273 160.6
[M+K]+ 212.083608 144.4
[M+H-H2O]+ 156.117710 133.4
[M+HCOO]- 218.118651 160.1
[M+CH3COO]- 232.134301 178.4
[M+Na-2H]- 194.095116 146.5
[M]+ 173.11990142 139.2
[M]- 173.12099858 139.2
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