CID 217971

Brn 0576230

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CC1=CC=CC=C1N2C(=O)C(SC2=NC3CCCCC3)CC(=O)O
InChI
InChI=1S/C18H22N2O3S/c1-12-7-5-6-10-14(12)20-17(23)15(11-16(21)22)24-18(20)19-13-8-3-2-4-9-13/h5-7,10,13,15H,2-4,8-9,11H2,1H3,(H,21,22)
InChIKey
DFYMSSYLAPFLCW-UHFFFAOYSA-N
Compound name
2-[2-cyclohexylimino-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1351 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 181.5
[M+Na]+ 369.12432 190.6
[M+NH4]+ 364.16892 188.4
[M+K]+ 385.09826 184.5
[M-H]- 345.12782 185.7
[M+Na-2H]- 367.10977 185.9
[M]+ 346.13455 184.1
[M]- 346.13565 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.