CID 667492

Methisazone

Structural Information

Molecular Formula

C₁₀H₁₀N₄OS

SMILES

CN1C2=CC=CC=C2C(=C1O)N=NC(=S)N

InChI

InChI=1S/C10H10N4OS/c1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16/h2-5,15H,1H3,(H2,11,16)

InChIKey

TTZUCVNWOZLIGL-UHFFFAOYSA-N

Compound name

(2-hydroxy-1-methylindol-3-yl)iminothiourea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 102
References: 7457
Patents: 234.05753 Da
Monoisotopic Mass: 2.0
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]+	235.06481	148.2
[M+Na]+	257.04675	158.8
[M-H]-	233.05025	153.8
[M+NH4]+	252.09135	168.4
[M+K]+	273.02069	155.0
[M+H-H2O]+	217.05479	141.4
[M+HCOO]-	279.05573	171.4
[M+CH3COO]-	293.07138	198.0
[M+Na-2H]-	255.03220	152.4
[M]+	234.05698	151.5
[M]-	234.05808	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe