CID 2731067

27421-82-5

Structural Information

Molecular Formula

C₉H₁₃N₃S

SMILES

CCNC(=S)NNC1=CC=CC=C1

InChI

InChI=1S/C9H13N3S/c1-2-10-9(13)12-11-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3,(H2,10,12,13)

InChIKey

DPELBGAJWVGUJS-UHFFFAOYSA-N

Compound name

1-anilino-3-ethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 2
Patents: 195.08302 Da
Monoisotopic Mass: 1.5
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]+	196.090296	140.6
[M+Na]+	218.072238	145.7
[M-H]-	194.075744	143.9
[M+NH4]+	213.116843	159.4
[M+K]+	234.046178	142.2
[M+H-H2O]+	178.080280	133.6
[M+HCOO]-	240.081221	161.8
[M+CH3COO]-	254.096871	188.5
[M+Na-2H]-	216.057686	145.6
[M]+	195.08247142	138.8
[M]-	195.08356858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe