CID 12881175

21076-11-9

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

CN(C1=CC=CC=C1)C(=S)NN

InChI

InChI=1S/C8H11N3S/c1-11(8(12)10-9)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)

InChIKey

HREHCYXOFYPKOP-UHFFFAOYSA-N

Compound name

3-amino-1-methyl-1-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 181.06737 Da
Monoisotopic Mass: 0.5
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]+	182.074646	137.6
[M+Na]+	204.056588	143.4
[M-H]-	180.060094	142.2
[M+NH4]+	199.101193	157.4
[M+K]+	220.030528	141.2
[M+H-H2O]+	164.064630	130.6
[M+HCOO]-	226.065571	158.9
[M+CH3COO]-	240.081221	188.2
[M+Na-2H]-	202.042036	141.3
[M]+	181.06682142	135.7
[M]-	181.06791858	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe