CID 1490896

Refchem:1093717

Structural Information

Molecular Formula

C₈H₁₁N₃S

SMILES

CC1=CC=CC=C1NNC(=S)N

InChI

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

InChIKey

YRABENKRWXQGMK-UHFFFAOYSA-N

Compound name

(2-methylanilino)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 13
Patents: 181.06737 Da
Monoisotopic Mass: 1.7
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	136.6
[M+Na]+	204.056588	143.0
[M-H]-	180.060094	139.9
[M+NH4]+	199.101193	155.9
[M+K]+	220.030528	139.3
[M+H-H2O]+	164.064630	130.0
[M+HCOO]-	226.065571	157.3
[M+CH3COO]-	240.081221	186.7
[M+Na-2H]-	202.042036	140.2
[M]+	181.06682142	133.8
[M]-	181.06791858	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe