CID 665568

38585-67-0

Structural Information

Molecular Formula

C₇H₁₃N₃S

SMILES

CC1=C(N=CN1)CSCCN

InChI

InChI=1S/C7H13N3S/c1-6-7(10-5-9-6)4-11-3-2-8/h5H,2-4,8H2,1H3,(H,9,10)

InChIKey

JEOZNMMOIBLWLV-UHFFFAOYSA-N

Compound name

2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 478
Patents: 171.08302 Da
Monoisotopic Mass: -0.1
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]+	172.09030	135.6
[M+Na]+	194.07224	144.0
[M-H]-	170.07574	135.1
[M+NH4]+	189.11684	154.9
[M+K]+	210.04618	140.4
[M+H-H2O]+	154.08028	128.9
[M+HCOO]-	216.08122	152.6
[M+CH3COO]-	230.09687	177.3
[M+Na-2H]-	192.05769	137.1
[M]+	171.08247	135.5
[M]-	171.08357	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe