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]+ 254.16518 159.8
[M+Na]+ 276.14712 167.7
[M-H]- 252.15062 162.4
[M+NH4]+ 271.19172 173.2
[M+K]+ 292.12106 162.9
[M+H-H2O]+ 236.15516 145.0
[M+HCOO]- 298.15610 173.4
[M+CH3COO]- 312.17175 168.3
[M+Na-2H]- 274.13257 162.2
[M]+ 253.15735 148.9
[M]- 253.15845 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.