CID 737133

614-10-8

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

CC1=CC=CC=C1NC(=S)NN

InChI

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

InChIKey

QCMQZMITIOLXFZ-UHFFFAOYSA-N

Compound name

1-amino-3-(2-methylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
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	136.8
[M+Na]+	204.056588	143.3
[M-H]-	180.060094	140.2
[M+NH4]+	199.101193	156.2
[M+K]+	220.030528	139.7
[M+H-H2O]+	164.064630	130.3
[M+HCOO]-	226.065571	157.6
[M+CH3COO]-	240.081221	186.0
[M+Na-2H]-	202.042036	140.5
[M]+	181.06682142	134.0
[M]-	181.06791858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe