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]+ 300.126416 167.6
[M+Na]+ 322.108358 173.1
[M-H]- 298.111864 172.6
[M+NH4]+ 317.152963 189.5
[M+K]+ 338.082298 170.8
[M+H-H2O]+ 282.116400 164.9
[M+HCOO]- 344.117341 181.2
[M+CH3COO]- 358.132991 199.5
[M+Na-2H]- 320.093806 164.7
[M]+ 299.11859142 167.1
[M]- 299.11968858 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