CID 774

Histamine

Structural Information

Molecular Formula

C₅H₉N₃

SMILES

C1=C(NC=N1)CCN

InChI

InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

InChIKey

NTYJJOPFIAHURM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 53297
References: 40732
Patents: 111.07965 Da
Monoisotopic Mass: -0.7
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]+	112.086926	120.9
[M+Na]+	134.068868	128.7
[M-H]-	110.072374	120.0
[M+NH4]+	129.113473	141.5
[M+K]+	150.042808	126.6
[M+H-H2O]+	94.076910	114.0
[M+HCOO]-	156.077851	143.8
[M+CH3COO]-	170.093501	166.2
[M+Na-2H]-	132.054316	127.7
[M]+	111.07910142	117.4
[M]-	111.08019858	117.4

Literature stripe

literature stripe

Patent stripe

patents stripe