CID 217959

Brn 0567806

Structural Information

Molecular Formula
C16H18N2O3S
SMILES
C1CCC(C1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H18N2O3S/c19-14(20)10-13-15(21)18(12-8-2-1-3-9-12)16(22-13)17-11-6-4-5-7-11/h1-3,8-9,11,13H,4-7,10H2,(H,19,20)
InChIKey
UZTLDSBCCYREAO-UHFFFAOYSA-N
Compound name
2-(2-cyclopentylimino-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

318.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11110 175.0
[M+Na]+ 341.09304 180.5
[M-H]- 317.09654 183.5
[M+NH4]+ 336.13764 191.6
[M+K]+ 357.06698 176.7
[M+H-H2O]+ 301.10108 168.0
[M+HCOO]- 363.10202 191.1
[M+CH3COO]- 377.11767 204.0
[M+Na-2H]- 339.07849 170.4
[M]+ 318.10327 173.5
[M]- 318.10437 173.5
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.