CID 3064727

Chf 1229

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CC1CCC(C(C1)C(=O)NC2CCSC2=O)C(=O)O
InChI
InChI=1S/C13H19NO4S/c1-7-2-3-8(12(16)17)9(6-7)11(15)14-10-4-5-19-13(10)18/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKey
ILZWZCIYXAXFSQ-UHFFFAOYSA-N
Compound name
4-methyl-2-[(2-oxothiolan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

285.1035 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 165.7
[M+Na]+ 308.09272 168.9
[M-H]- 284.09622 169.9
[M+NH4]+ 303.13732 182.2
[M+K]+ 324.06666 166.2
[M+H-H2O]+ 268.10076 159.9
[M+HCOO]- 330.10170 177.5
[M+CH3COO]- 344.11735 197.5
[M+Na-2H]- 306.07817 160.7
[M]+ 285.10295 161.5
[M]- 285.10405 161.5
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