CID 3057277

Ml 1095

Structural Information

Molecular Formula
C19H24ClNO4S
SMILES
CC1(C(N(CS1)C(=O)C2(CCCCC2)OC3=CC=C(C=C3)Cl)C(=O)O)C
InChI
InChI=1S/C19H24ClNO4S/c1-18(2)15(16(22)23)21(12-26-18)17(24)19(10-4-3-5-11-19)25-14-8-6-13(20)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,22,23)
InChIKey
RAXLZMWZQCBDDM-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenoxy)cyclohexanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.11145 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11873 189.3
[M+Na]+ 420.10067 194.5
[M-H]- 396.10417 195.6
[M+NH4]+ 415.14527 205.0
[M+K]+ 436.07461 190.1
[M+H-H2O]+ 380.10871 183.8
[M+HCOO]- 442.10965 194.1
[M+CH3COO]- 456.12530 212.3
[M+Na-2H]- 418.08612 186.0
[M]+ 397.11090 189.8
[M]- 397.11200 189.8
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.