CID 437646

63906-95-6

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₂S

SMILES

C1CN=C(N1)SCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C10H11N3O2S/c14-13(15)9-3-1-8(2-4-9)7-16-10-11-5-6-12-10/h1-4H,5-7H2,(H,11,12)

InChIKey

HLDWQAGDITYLRA-UHFFFAOYSA-N

Compound name

2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 20
Patents: 237.0572 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]+	238.06448	147.0
[M+Na]+	260.04642	159.0
[M+NH4]+	255.09102	154.9
[M+K]+	276.02036	155.4
[M-H]-	236.04992	150.5
[M+Na-2H]-	258.03187	153.3
[M]+	237.05665	149.8
[M]-	237.05775	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe