CID 217968

Brn 0570848

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
C1CCC(CC1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H20N2O3S/c20-15(21)11-14-16(22)19(13-9-5-2-6-10-13)17(23-14)18-12-7-3-1-4-8-12/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2,(H,20,21)
InChIKey
CEDQQNNAYGNXMK-UHFFFAOYSA-N
Compound name
2-(2-cyclohexylimino-4-oxo-3-phenyl-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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12676 177.1
[M+Na]+ 355.10870 186.0
[M+NH4]+ 350.15330 184.1
[M+K]+ 371.08264 179.9
[M-H]- 331.11220 181.2
[M+Na-2H]- 353.09415 182.0
[M]+ 332.11893 179.6
[M]- 332.12003 179.6
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.