CID 3057278

Ml 1073

Structural Information

Molecular Formula
C16H20ClNO4S
SMILES
CC1(C(N(CS1)C(=O)C(C)(C)OC2=CC=C(C=C2)Cl)C(=O)O)C
InChI
InChI=1S/C16H20ClNO4S/c1-15(2,22-11-7-5-10(17)6-8-11)14(21)18-9-23-16(3,4)12(18)13(19)20/h5-8,12H,9H2,1-4H3,(H,19,20)
InChIKey
MAXDXKRYCQRDCF-UHFFFAOYSA-N
Compound name
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

357.08017 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08745 178.8
[M+Na]+ 380.06939 186.2
[M-H]- 356.07289 183.3
[M+NH4]+ 375.11399 195.0
[M+K]+ 396.04333 182.3
[M+H-H2O]+ 340.07743 174.5
[M+HCOO]- 402.07837 185.8
[M+CH3COO]- 416.09402 207.0
[M+Na-2H]- 378.05484 177.1
[M]+ 357.07962 183.9
[M]- 357.08072 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

patents stripe