CID 13608509

49600-35-3

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

CC1=CC(=NC(=C1)NC(=S)N)C

InChI

InChI=1S/C8H11N3S/c1-5-3-6(2)10-7(4-5)11-8(9)12/h3-4H,1-2H3,(H3,9,10,11,12)

InChIKey

ZXQTZSMIBLLDGW-UHFFFAOYSA-N

Compound name

(4,6-dimethylpyridin-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 181.06737 Da
Monoisotopic Mass: 1.2
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]+	182.07465	137.4
[M+Na]+	204.05659	145.8
[M-H]-	180.06009	139.9
[M+NH4]+	199.10119	156.3
[M+K]+	220.03053	142.0
[M+H-H2O]+	164.06463	130.9
[M+HCOO]-	226.06557	156.1
[M+CH3COO]-	240.08122	185.4
[M+Na-2H]-	202.04204	140.0
[M]+	181.06682	136.4
[M]-	181.06792	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe