CID 217965

Brn 0570358

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
CC1=CC=C(C=C1)N2C(=O)C(SC2=NC3CCCC3)CC(=O)O
InChI
InChI=1S/C17H20N2O3S/c1-11-6-8-13(9-7-11)19-16(22)14(10-15(20)21)23-17(19)18-12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3,(H,20,21)
InChIKey
MCPLZFZBJMNRKU-UHFFFAOYSA-N
Compound name
2-[2-cyclopentylimino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11948 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12676 179.3
[M+Na]+ 355.10870 185.1
[M-H]- 331.11220 187.9
[M+NH4]+ 350.15330 195.5
[M+K]+ 371.08264 181.0
[M+H-H2O]+ 315.11674 172.3
[M+HCOO]- 377.11768 194.9
[M+CH3COO]- 391.13333 208.2
[M+Na-2H]- 353.09415 173.6
[M]+ 332.11893 178.5
[M]- 332.12003 178.5
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.