CID 737138

4-(4-methoxyphenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula

C₈H₁₁N₃OS

SMILES

COC1=CC=C(C=C1)NC(=S)NN

InChI

InChI=1S/C8H11N3OS/c1-12-7-4-2-6(3-5-7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13)

InChIKey

XFTUQILJEQYQHK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 48
Patents: 197.06229 Da
Monoisotopic Mass: 0.8
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]+	198.06957	140.9
[M+Na]+	220.05151	149.7
[M+NH4]+	215.09611	148.8
[M+K]+	236.02545	142.9
[M-H]-	196.05501	144.0
[M+Na-2H]-	218.03696	146.5
[M]+	197.06174	143.1
[M]-	197.06284	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe