CID 96913

1-benzylindole

Structural Information

Molecular Formula
C15H13N
SMILES
C1=CC=C(C=C1)CN2C=CC3=CC=CC=C32
InChI
InChI=1S/C15H13N/c1-2-6-13(7-3-1)12-16-11-10-14-8-4-5-9-15(14)16/h1-11H,12H2
InChIKey
NJZQOCCEDXRQJM-UHFFFAOYSA-N
Compound name
1-benzylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

1028
Patents

207.1048 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.11208 144.3
[M+Na]+ 230.09402 154.0
[M-H]- 206.09752 151.0
[M+NH4]+ 225.13862 164.7
[M+K]+ 246.06796 148.8
[M+H-H2O]+ 190.10206 136.6
[M+HCOO]- 252.10300 169.2
[M+CH3COO]- 266.11865 158.3
[M+Na-2H]- 228.07947 152.4
[M]+ 207.10425 145.6
[M]- 207.10535 145.6
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