CID 737132

13278-67-6

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

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

InChI

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

InChIKey

IEAWRKQVDLFINI-UHFFFAOYSA-N

Compound name

1-amino-3-(4-methylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 55
Patents: 181.06737 Da
Monoisotopic Mass: 1.1
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	137.7
[M+Na]+	204.05659	147.0
[M+NH4]+	199.10119	146.2
[M+K]+	220.03053	139.6
[M-H]-	180.06009	141.3
[M+Na-2H]-	202.04204	143.8
[M]+	181.06682	140.2
[M]-	181.06792	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe