CID 11609157

Dimethylenastron

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂S

SMILES

CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C

InChI

InChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)

InChIKey

RUOOPLOUUAYNPY-UHFFFAOYSA-N

Compound name

4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 21
Patents: 302.1089 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]+	303.116176	169.2
[M+Na]+	325.098118	177.1
[M-H]-	301.101624	169.8
[M+NH4]+	320.142723	183.4
[M+K]+	341.072058	169.5
[M+H-H2O]+	285.106160	162.5
[M+HCOO]-	347.107101	175.5
[M+CH3COO]-	361.122751	177.9
[M+Na-2H]-	323.083566	169.7
[M]+	302.10835142	164.1
[M]-	302.10944858	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe