CID 28510

3-benzyl-1h-indole-5-carbonitrile

Structural Information

Molecular Formula
C16H12N2
SMILES
C1=CC=C(C=C1)CC2=CNC3=C2C=C(C=C3)C#N
InChI
InChI=1S/C16H12N2/c17-10-13-6-7-16-15(9-13)14(11-18-16)8-12-4-2-1-3-5-12/h1-7,9,11,18H,8H2
InChIKey
FYYLYGUSDSKOPK-UHFFFAOYSA-N
Compound name
3-benzyl-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

232.10005 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10733 156.8
[M+Na]+ 255.08927 171.9
[M+NH4]+ 250.13387 162.8
[M+K]+ 271.06321 161.2
[M-H]- 231.09277 153.9
[M+Na-2H]- 253.07472 163.2
[M]+ 232.09950 157.5
[M]- 232.10060 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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