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]+ 325.15804 179.0
[M+Na]+ 347.13998 181.4
[M-H]- 323.14348 186.1
[M+NH4]+ 342.18458 195.0
[M+K]+ 363.11392 178.2
[M+H-H2O]+ 307.14802 172.0
[M+HCOO]- 369.14896 190.6
[M+CH3COO]- 383.16461 205.2
[M+Na-2H]- 345.12543 171.7
[M]+ 324.15021 173.3
[M]- 324.15131 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.