CID 21770

Pyrbenzindole

Structural Information

Molecular Formula
C22H20N2
SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4
InChI
InChI=1S/C22H20N2/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18/h1-9,12-15,17H,10-11,16H2
InChIKey
VRJCKJKZCZLXBK-UHFFFAOYSA-N
Compound name
1-benzyl-3-(2-pyridin-4-ylethyl)indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1044
Patents

312.16266 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16994 176.5
[M+Na]+ 335.15188 195.0
[M+NH4]+ 330.19648 186.4
[M+K]+ 351.12582 185.2
[M-H]- 311.15538 184.0
[M+Na-2H]- 333.13733 189.1
[M]+ 312.16211 181.7
[M]- 312.16321 181.7
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