CID 217976

Brn 0579221

Structural Information

Molecular Formula

C₁₈H₂₂N₂O₄S

SMILES

COC1=CC=C(C=C1)N2C(=O)C(SC2=NC3CCCCC3)CC(=O)O

InChI

InChI=1S/C18H22N2O4S/c1-24-14-9-7-13(8-10-14)20-17(23)15(11-16(21)22)25-18(20)19-12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,21,22)

InChIKey

XSVCNYJGMXUJIS-UHFFFAOYSA-N

Compound name

2-[2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.13004 Da
Monoisotopic Mass: 3.2
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]+	363.137316	184.6
[M+Na]+	385.119258	188.7
[M-H]-	361.122764	192.1
[M+NH4]+	380.163863	197.3
[M+K]+	401.093198	184.7
[M+H-H2O]+	345.127300	176.4
[M+HCOO]-	407.128241	197.7
[M+CH3COO]-	421.143891	213.8
[M+Na-2H]-	383.104706	180.4
[M]+	362.12949142	183.1
[M]-	362.13058858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.