CID 34855

5-methylgramine

Structural Information

Molecular Formula

C₁₂H₁₆N₂

SMILES

CC1=CC2=C(C=C1)NC=C2CN(C)C

InChI

InChI=1S/C12H16N2/c1-9-4-5-12-11(6-9)10(7-13-12)8-14(2)3/h4-7,13H,8H2,1-3H3

InChIKey

GXCDTJAVATWRFZ-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-(5-methyl-1H-indol-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 188.13135 Da
Monoisotopic Mass: 2.2
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]+	189.13863	141.3
[M+Na]+	211.12057	150.7
[M-H]-	187.12407	145.3
[M+NH4]+	206.16517	162.9
[M+K]+	227.09451	147.4
[M+H-H2O]+	171.12861	134.9
[M+HCOO]-	233.12955	165.8
[M+CH3COO]-	247.14520	188.1
[M+Na-2H]-	209.10602	147.4
[M]+	188.13080	143.3
[M]-	188.13190	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe