CID 609601

96591-94-5

Structural Information

Molecular Formula

C₁₀H₁₁N₃S

SMILES

CN1C=CN=C1SC2=CC=C(C=C2)N

InChI

InChI=1S/C10H11N3S/c1-13-7-6-12-10(13)14-9-4-2-8(11)3-5-9/h2-7H,11H2,1H3

InChIKey

JOFUTRSZJZSTKG-UHFFFAOYSA-N

Compound name

4-(1-methylimidazol-2-yl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 205.06737 Da
Monoisotopic Mass: 1.7
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]+	206.07465	142.2
[M+Na]+	228.05659	152.5
[M-H]-	204.06009	147.0
[M+NH4]+	223.10119	161.0
[M+K]+	244.03053	148.1
[M+H-H2O]+	188.06463	134.9
[M+HCOO]-	250.06557	161.6
[M+CH3COO]-	264.08122	155.6
[M+Na-2H]-	226.04204	144.7
[M]+	205.06682	143.3
[M]-	205.06792	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe