CID 217991

Brn 0566349

Structural Information

Molecular Formula
C16H24N2O3S
SMILES
C1CCC(CC1)N2C(=O)C(SC2=NC3CCCC3)CC(=O)O
InChI
InChI=1S/C16H24N2O3S/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/h11-13H,1-10H2,(H,19,20)
InChIKey
KFQSJJYBMMPYCB-UHFFFAOYSA-N
Compound name
2-(3-cyclohexyl-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

324.15076 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.158036 179.0
[M+Na]+ 347.139978 181.4
[M-H]- 323.143484 186.1
[M+NH4]+ 342.184583 195.0
[M+K]+ 363.113918 178.2
[M+H-H2O]+ 307.148020 172.0
[M+HCOO]- 369.148961 190.6
[M+CH3COO]- 383.164611 205.2
[M+Na-2H]- 345.125426 171.7
[M]+ 324.15021142 173.3
[M]- 324.15130858 173.3
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.