CID 3064725

105441-20-1

Structural Information

Molecular Formula
C14H21NO4S
SMILES
CC1(C(CCC1(C)C(=O)O)C(=O)NC2CCSC2=O)C
InChI
InChI=1S/C14H21NO4S/c1-13(2)8(4-6-14(13,3)12(18)19)10(16)15-9-5-7-20-11(9)17/h8-9H,4-7H2,1-3H3,(H,15,16)(H,18,19)
InChIKey
ATVCYNBHYNPTPC-UHFFFAOYSA-N
Compound name
1,2,2-trimethyl-3-[(2-oxothiolan-3-yl)carbamoyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

299.11914 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12642 167.6
[M+Na]+ 322.10836 173.1
[M-H]- 298.11186 172.6
[M+NH4]+ 317.15296 189.5
[M+K]+ 338.08230 170.8
[M+H-H2O]+ 282.11640 164.9
[M+HCOO]- 344.11734 181.2
[M+CH3COO]- 358.13299 199.5
[M+Na-2H]- 320.09381 164.7
[M]+ 299.11859 167.1
[M]- 299.11969 167.1
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