CID 737135

13431-41-9

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

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

InChI

InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)

InChIKey

ZTRUHAVBRPABTK-UHFFFAOYSA-N

Compound name

1-amino-3-benzylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 195
Patents: 181.06737 Da
Monoisotopic Mass: 0.4
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	137.3
[M+Na]+	204.05659	146.3
[M+NH4]+	199.10119	145.8
[M+K]+	220.03053	138.7
[M-H]-	180.06009	140.9
[M+Na-2H]-	202.04204	143.7
[M]+	181.06682	139.7
[M]-	181.06792	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe