CID 58931

101831-76-9

Structural Information

Molecular Formula
C16H19N3
SMILES
C1CCCN(CC1)CC2=CNC3=C2C=C(C=C3)C#N
InChI
InChI=1S/C16H19N3/c17-10-13-5-6-16-15(9-13)14(11-18-16)12-19-7-3-1-2-4-8-19/h5-6,9,11,18H,1-4,7-8,12H2
InChIKey
UKLWZZWLUVCPDA-UHFFFAOYSA-N
Compound name
3-(azepan-1-ylmethyl)-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.1579 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.165176 159.8
[M+Na]+ 276.147118 167.7
[M-H]- 252.150624 162.4
[M+NH4]+ 271.191723 173.2
[M+K]+ 292.121058 162.9
[M+H-H2O]+ 236.155160 145.0
[M+HCOO]- 298.156101 173.4
[M+CH3COO]- 312.171751 168.3
[M+Na-2H]- 274.132566 162.2
[M]+ 253.15735142 148.9
[M]- 253.15844858 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.