CID 217960

Brn 0574716

Structural Information

Molecular Formula
C16H17ClN2O3S
SMILES
C1CCC(C1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H17ClN2O3S/c17-10-5-7-12(8-6-10)19-15(22)13(9-14(20)21)23-16(19)18-11-3-1-2-4-11/h5-8,11,13H,1-4,9H2,(H,20,21)
InChIKey
VHHOOONKYISGJO-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.06485 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07213 183.6
[M+Na]+ 375.05407 190.5
[M-H]- 351.05757 192.4
[M+NH4]+ 370.09867 199.9
[M+K]+ 391.02801 185.1
[M+H-H2O]+ 335.06211 177.3
[M+HCOO]- 397.06305 194.9
[M+CH3COO]- 411.07870 208.8
[M+Na-2H]- 373.03952 177.8
[M]+ 352.06430 184.4
[M]- 352.06540 184.4
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.