CID 91613

2-methylhistamine

Structural Information

Molecular Formula

C₆H₁₁N₃

SMILES

CC1=NC=C(N1)CCN

InChI

InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)

InChIKey

XDKYTXBAVJELDQ-UHFFFAOYSA-N

Compound name

2-(2-methyl-1H-imidazol-5-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 56
References: 474
Patents: 125.0953 Da
Monoisotopic Mass: -0.2
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]+	126.102576	125.6
[M+Na]+	148.084518	133.9
[M-H]-	124.088024	125.0
[M+NH4]+	143.129123	146.0
[M+K]+	164.058458	131.6
[M+H-H2O]+	108.092560	118.9
[M+HCOO]-	170.093501	148.2
[M+CH3COO]-	184.109151	170.4
[M+Na-2H]-	146.069966	131.2
[M]+	125.09475142	122.9
[M]-	125.09584858	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe