CID 217969

Brn 0575440

Structural Information

Molecular Formula
C17H19ClN2O3S
SMILES
C1CCC(CC1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H19ClN2O3S/c18-11-6-8-13(9-7-11)20-16(23)14(10-15(21)22)24-17(20)19-12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,21,22)
InChIKey
QGNSFCTYYGXACJ-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0805 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08778 185.1
[M+Na]+ 389.06972 190.5
[M-H]- 365.07322 192.8
[M+NH4]+ 384.11432 198.7
[M+K]+ 405.04366 184.6
[M+H-H2O]+ 349.07776 177.8
[M+HCOO]- 411.07870 193.8
[M+CH3COO]- 425.09435 212.1
[M+Na-2H]- 387.05517 180.5
[M]+ 366.07995 183.9
[M]- 366.08105 183.9
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.