CID 3076096

Brn 4259302

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃O₂S

SMILES

COC1=CC=C(C=C1)C2C(C(=O)N2NC(=S)N)Cl

InChI

InChI=1S/C11H12ClN3O2S/c1-17-7-4-2-6(3-5-7)9-8(12)10(16)15(9)14-11(13)18/h2-5,8-9H,1H3,(H3,13,14,18)

InChIKey

YMRZZAJAAXRRNB-UHFFFAOYSA-N

Compound name

[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.03387 Da
Monoisotopic Mass: 1.2
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]+	286.041146	158.7
[M+Na]+	308.023088	164.9
[M-H]-	284.026594	163.2
[M+NH4]+	303.067693	167.2
[M+K]+	323.997028	163.1
[M+H-H2O]+	268.031130	145.5
[M+HCOO]-	330.032071	170.3
[M+CH3COO]-	344.047721	204.9
[M+Na-2H]-	306.008536	157.6
[M]+	285.03332142	168.8
[M]-	285.03441858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.