CID 1381964

1049737-40-7

Structural Information

Molecular Formula

C₁₂H₁₃N₃

SMILES

CC1=C(C2=C(N1)C=CC(=C2)C#N)CCN

InChI

InChI=1S/C12H13N3/c1-8-10(4-5-13)11-6-9(7-14)2-3-12(11)15-8/h2-3,6,15H,4-5,13H2,1H3

InChIKey

BHBPLYYWOXKDTI-UHFFFAOYSA-N

Compound name

3-(2-aminoethyl)-2-methyl-1H-indole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 199.11095 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.11823	146.5
[M+Na]+	222.10017	158.5
[M+NH4]+	217.14477	151.4
[M+K]+	238.07411	150.1
[M-H]-	198.10367	141.3
[M+Na-2H]-	220.08562	149.4
[M]+	199.11040	145.8
[M]-	199.11150	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe